Cas no 98604-30-9 (3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one)

3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one structure
98604-30-9 structure
Product Name:3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one
CAS No:98604-30-9
MF:C37H40N2O6
MW:608.723310470581
CID:1990561
PubChem ID:180732
Update Time:2025-04-21

3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one Chemical and Physical Properties

Names and Identifiers

    • 3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one
    • 3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin
    • DTXSID40913165
    • (+)-Epivaldivianine
    • 3-{4-[(6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8'a-tetrahydro-1'H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one
    • 98604-30-9
    • Spiro(2,5-cyclohexadiene-1,7'(1'H)-cyclopent(ij)isoquinolin)-4-one, 2',3',8',8'a-tetrahydro-6'-hydroxy-5'-methoxy-1'-methyl-3-(4-((1,2,3,4- tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl)phenoxy)-, (7'R-(7'alpha (S*),8'aalpha))-
    • Inchi： 1S/C37H40N2O6/c1-38-14-11-23-17-30(42-3)31(43-4)19-26(23)27(38)16-22-6-8-25(9-7-22)45-33-21-37(13-10-29(33)40)20-28-34-24(12-15-39(28)2)18-32(44-5)36(41)35(34)37/h6-10,13,17-19,21,27-28,41H,11-12,14-16,20H2,1-5H3
    • InChI Key： KNLTYLHJXZDNJH-UHFFFAOYSA-N
    • SMILES： COC1C(O)=C2C3C(CC42C=C(OC2C=CC(CC5C6C(=CC(=C(C=6)OC)OC)CCN5C)=CC=2)C(=O)C=C4)N(C)CCC=3C=1

Computed Properties

  • Exact Mass: 608.28863700Da
  • Monoisotopic Mass: 608.28863700Da
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 45
  • Rotatable Bond Count: 7
  • Complexity: 1140
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 3
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 5.8
  • Topological Polar Surface Area: 80.7?2

3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one Related Literature

Related Categories

98604-30-9 (3-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxy}-6'-hydroxy-5'-methoxy-1'-methyl-2',3',8',8a'-tetrahydro-1'H,4H-spiro[cyclohexa-2,5-diene-1,7'-cyclopenta[ij]isoquinolin]-4-one) Related Products

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