(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C33H39ClN2O2 — CID 67750890

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccc(Cl)cc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H39ClN2O2/c1-32-19-17-26-24(13-16-28-33(26,2)20-18-29(37)36(28)3)25(32)14-15-27(32)31(38)35-30(21-7-5-4-6-8-21)22-9-11-23(34)12-10-22/h4-12,16,24-27,30H,13-15,17-20H2,1-3H3,(H,35,38)/t24-,25-,26-,27+,30?,32-,33+/m0/s1
InChIKeyABLDKICOYIZACM-QKFHILFJSA-N
MW531.14 g/mol
LogP7.15
Rot. Bonds4

About (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750890) has the molecular formula C33H39ClN2O2 and a molecular weight of 531.14 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
PubChem CID67750890
Molecular FormulaC33H39ClN2O2
Molecular Weight531.14 g/mol
Exact Mass530.27
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
SMILESCN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccc(Cl)cc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C33H39ClN2O2/c1-32-19-17-26-24(13-16-28-33(26,2)20-18-29(37)36(28)3)25(32)14-15-27(32)31(38)35-30(21-7-5-4-6-8-21)22-9-11-23(34)12-10-22/h4-12,16,24-27,30H,13-15,17-20H2,1-3H3,(H,35,38)/t24-,25-,26-,27+,30?,32-,33+/m0/s1
InChIKeyABLDKICOYIZACM-QKFHILFJSA-N
XLogP7.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.14
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide 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

[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate
CID 67750886
(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67669154
(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750818
(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69355019
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(2,2,2-trifluoro-1-phenylethyl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67744646
(1S,9aS,11aS)-6,9a,11a-trimethyl-1-(2-methyloxiran-2-yl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 16627237
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 176941730
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-diphenylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750567
(8S,9S,13S,14S)-17-(benzhydrylcarbamoyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylic acid
CID 54134543
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[(4,4,4-trifluoro-3-hydroxybutan-2-yl)carbamoyl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 67802686
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6-methoxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57212079
(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750650

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67750890) is (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(c4ccccc4)c4ccc(Cl)cc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is ABLDKICOYIZACM-QKFHILFJSA-N. The full InChI is InChI=1S/C33H39ClN2O2/c1-32-19-17-26-24(13-16-28-33(26,2)20-18-29(37)36(28)3)25(32)14-15-27(32)31(38)35-30(21-7-5-4-6-8-21)22-9-11-23(34)12-10-22/h4-12,16,24-27,30H,13-15,17-20H2,1-3H3,(H,35,38)/t24-,25-,26-,27+,30?,32-,33+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 531.14 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67750890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).