(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C30H39ClN2O2 — CID 15250741

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC3(c4ccc(Cl)cc4)CCCC3)CC[C@@H]12
InChIInChI=1S/C30H39ClN2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(34)32-25)22(28)10-11-24(28)27(35)33-30(15-3-4-16-30)19-5-7-20(31)8-6-19/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,32,34)(H,33,35)/t21-,22-,23-,24+,25+,28-,29+/m0/s1
InChIKeyJQKANSBWFRBIRJ-WWBHIXJPSA-N
MW495.11 g/mol
LogP6.14
Rot. Bonds3

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 15250741) has the molecular formula C30H39ClN2O2 and a molecular weight of 495.11 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID15250741
Molecular FormulaC30H39ClN2O2
Molecular Weight495.11 g/mol
Exact Mass494.27
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC3(c4ccc(Cl)cc4)CCCC3)CC[C@@H]12
InChIInChI=1S/C30H39ClN2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(34)32-25)22(28)10-11-24(28)27(35)33-30(15-3-4-16-30)19-5-7-20(31)8-6-19/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,32,34)(H,33,35)/t21-,22-,23-,24+,25+,28-,29+/m0/s1
InChIKeyJQKANSBWFRBIRJ-WWBHIXJPSA-N
XLogP6.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.11
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 57268737
(3aS,3bS,9aR,9bR,11aS)-N-[1-[4-tert-butyl-2-(trifluoromethyl)phenyl]cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 57144437
(3aS,3bS,9aR,9bR,11aS)-N-(1-bicyclo[2.2.1]heptanyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 57010953
(1S,3aR,3bS,5aR,9aR,9bR,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11869650
(3aS,3bS,9aR,9bR,11aS)-1-(cyclobutanecarbonyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
CID 57117475
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
methyl (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 11002070
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N,9a,11a-tetramethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 154584899
ethane;methane;methyl 9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 143046977
methyl 2-[[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
CID 18632996
methyl 2-[[(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl]amino]-2-methylpropanoate
CID 67894455
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-N-octyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 11604359

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 15250741) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC3(c4ccc(Cl)cc4)CCCC3)CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is JQKANSBWFRBIRJ-WWBHIXJPSA-N. The full InChI is InChI=1S/C30H39ClN2O2/c1-28-17-13-23-21(9-12-25-29(23,2)18-14-26(34)32-25)22(28)10-11-24(28)27(35)33-30(15-3-4-16-30)19-5-7-20(31)8-6-19/h5-8,14,18,21-25H,3-4,9-13,15-17H2,1-2H3,(H,32,34)(H,33,35)/t21-,22-,23-,24+,25+,28-,29+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 495.11 g/mol, XLogP of 6.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-chlorophenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 15250741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).