(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C28H37NO4 — CID 68979851

IUPAC(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCOc1ccc(C=C2C[C@H]3[C@@H]4CCC5N(C)C(=O)C=C[C@]5(C)[C@@H]4CC[C@]3(C)C2O)cc1OC
InChIInChI=1S/C28H37NO4/c1-27-13-11-25(30)29(3)24(27)9-7-19-20(27)10-12-28(2)21(19)16-18(26(28)31)14-17-6-8-22(32-4)23(15-17)33-5/h6,8,11,13-15,19-21,24,26,31H,7,9-10,12,16H2,1-5H3/t19-,20-,21+,24?,26?,27-,28+/m1/s1
InChIKeyABDKYTIRWIXRBH-KXZZFCBESA-N
MW451.61 g/mol
LogP4.70
Rot. Bonds3

About (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 68979851) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID68979851
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCOc1ccc(C=C2C[C@H]3[C@@H]4CCC5N(C)C(=O)C=C[C@]5(C)[C@@H]4CC[C@]3(C)C2O)cc1OC
InChIInChI=1S/C28H37NO4/c1-27-13-11-25(30)29(3)24(27)9-7-19-20(27)10-12-28(2)21(19)16-18(26(28)31)14-17-6-8-22(32-4)23(15-17)33-5/h6,8,11,13-15,19-21,24,26,31H,7,9-10,12,16H2,1-5H3/t19-,20-,21+,24?,26?,27-,28+/m1/s1
InChIKeyABDKYTIRWIXRBH-KXZZFCBESA-N
XLogP4.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 68979851) is (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is COc1ccc(C=C2C[C@H]3[C@@H]4CCC5N(C)C(=O)C=C[C@]5(C)[C@@H]4CC[C@]3(C)C2O)cc1OC.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is ABDKYTIRWIXRBH-KXZZFCBESA-N. The full InChI is InChI=1S/C28H37NO4/c1-27-13-11-25(30)29(3)24(27)9-7-19-20(27)10-12-28(2)21(19)16-18(26(28)31)14-17-6-8-22(32-4)23(15-17)33-5/h6,8,11,13-15,19-21,24,26,31H,7,9-10,12,16H2,1-5H3/t19-,20-,21+,24?,26?,27-,28+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 451.61 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 68979851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).