(1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide

C40H62N2O2 — CID 102478105

IUPAC(1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C(=O)NC5CCCCC5)N(Cc5ccccc5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H62N2O2/c1-28(2)13-12-14-29(3)33-19-20-34-32-21-26-40(37(44)41-31-17-10-7-11-18-31)39(5,35(32)22-24-38(33,34)4)25-23-36(43)42(40)27-30-15-8-6-9-16-30/h6,8-9,15-16,28-29,31-35H,7,10-14,17-27H2,1-5H3,(H,41,44)/t29-,32+,33-,34+,35+,38-,39-,40-/m1/s1
InChIKeyXBKGMNQCYLTKFL-YDASTVTISA-N
MW602.95 g/mol
LogP9.32
Rot. Bonds9

About (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide

(1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide (PubChem CID 102478105) has the molecular formula C40H62N2O2 and a molecular weight of 602.95 g/mol. Its IUPAC name is (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide.

Molecular Properties

Compound Name(1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide
PubChem CID102478105
Molecular FormulaC40H62N2O2
Molecular Weight602.95 g/mol
Exact Mass602.48
IUPAC Name(1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C(=O)NC5CCCCC5)N(Cc5ccccc5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C40H62N2O2/c1-28(2)13-12-14-29(3)33-19-20-34-32-21-26-40(37(44)41-31-17-10-7-11-18-31)39(5,35(32)22-24-38(33,34)4)25-23-36(43)42(40)27-30-15-8-6-9-16-30/h6,8-9,15-16,28-29,31-35H,7,10-14,17-27H2,1-5H3,(H,41,44)/t29-,32+,33-,34+,35+,38-,39-,40-/m1/s1
InChIKeyXBKGMNQCYLTKFL-YDASTVTISA-N
XLogP9.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.95
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide with MolForge

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Related Compounds

(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6-butyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide
CID 102478106
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-N-cyclohexyl-6-[2-(1H-indol-3-yl)ethyl]-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide
CID 25111980
(1R,3aS,3bS,5aR,9aR,9bS,11aR)-5a-hydroxy-6,9a,11a-trimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-5,7-dione
CID 15251121
(5R,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-one
CID 57160095
10a-ethyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 580421
(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
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
10a-ethenyl-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-2,3,3b,4,5,6,7,8,8a,8b,9,10-dodecahydroindeno[5,4-e]inden-1-one
CID 537163
(3aR,3bS,5aR,6R,8aS,8bS,10aR)-10a-hydroxy-3a,5a-dimethyl-6-[(2R)-6-methylheptan-2-yl]-3b,4,5,6,7,8,8a,8b,9,10-decahydro-3H-indeno[5,4-e][1]benzofuran-2-one
CID 11079680
N-[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 126611446
N-[(3S,5S,8S,9R,10S,13R,14S,17S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 11877535
(4S,5S,8S,9R,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162850105

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide?
The IUPAC name of (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide (CID 102478105) is (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide.
What is the SMILES notation for (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide?
The canonical SMILES for (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(C(=O)NC5CCCCC5)N(Cc5ccccc5)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide?
The InChIKey is XBKGMNQCYLTKFL-YDASTVTISA-N. The full InChI is InChI=1S/C40H62N2O2/c1-28(2)13-12-14-29(3)33-19-20-34-32-21-26-40(37(44)41-31-17-10-7-11-18-31)39(5,35(32)22-24-38(33,34)4)25-23-36(43)42(40)27-30-15-8-6-9-16-30/h6,8-9,15-16,28-29,31-35H,7,10-14,17-27H2,1-5H3,(H,41,44)/t29-,32+,33-,34+,35+,38-,39-,40-/m1/s1.
What are the key properties of (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide?
(1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide has a molecular weight of 602.95 g/mol, XLogP of 9.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,5aS,9aR,9bS,11aR)-6-benzyl-N-cyclohexyl-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-5a-carboxamide is sourced from PubChem (CID 102478105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).