(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C32H47NO — CID 92954774

IUPAC(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C32H47NO/c1-22(2)10-9-11-23(3)26-15-16-27-25-14-17-29-32(5,28(25)18-20-31(26,27)4)21-19-30(34)33(29)24-12-7-6-8-13-24/h6-8,12-13,17,22-23,25-28H,9-11,14-16,18-21H2,1-5H3/t23-,25+,26+,27-,28+,31+,32+/m0/s1
InChIKeyBXTWQZJDEZPOJO-NGYIHQMCSA-N
MW461.73 g/mol
LogP8.63
Rot. Bonds6

About (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 92954774) has the molecular formula C32H47NO and a molecular weight of 461.73 g/mol. Its IUPAC name is (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID92954774
Molecular FormulaC32H47NO
Molecular Weight461.73 g/mol
Exact Mass461.37
IUPAC Name(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C32H47NO/c1-22(2)10-9-11-23(3)26-15-16-27-25-14-17-29-32(5,28(25)18-20-31(26,27)4)21-19-30(34)33(29)24-12-7-6-8-13-24/h6-8,12-13,17,22-23,25-28H,9-11,14-16,18-21H2,1-5H3/t23-,25+,26+,27-,28+,31+,32+/m0/s1
InChIKeyBXTWQZJDEZPOJO-NGYIHQMCSA-N
XLogP8.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.73
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[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

Related Compounds

9a,11a-dimethyl-1-(6-methylheptan-2-yl)-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 3535786
(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139024553
2-[(8S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]isoindole-1,3-dione
CID 174285267
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
1,5-dimethyl-6-(6-methylheptan-2-yl)-14-phenyl-13,14-diazapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-12,15(19)-dien-16-one
CID 635532
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-diphenylphosphane
CID 100958143
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene;methane
CID 142279133
(8S,9S,10R,13R,14S,17R)-4-benzyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 54334069
(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-N-phenyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 54234814
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-dimethyl-phenylsilane
CID 11398283
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
CID 536413

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 92954774) is (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C4N(c5ccccc5)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is BXTWQZJDEZPOJO-NGYIHQMCSA-N. The full InChI is InChI=1S/C32H47NO/c1-22(2)10-9-11-23(3)26-15-16-27-25-14-17-29-32(5,28(25)18-20-31(26,27)4)21-19-30(34)33(29)24-12-7-6-8-13-24/h6-8,12-13,17,22-23,25-28H,9-11,14-16,18-21H2,1-5H3/t23-,25+,26+,27-,28+,31+,32+/m0/s1.
What are the key properties of (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 461.73 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 92954774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).