(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

C37H64N2O2 — CID 102478106

IUPAC(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
SMILESCCCCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]12C(=O)NC1CCCCC1
InChIInChI=1S/C37H64N2O2/c1-7-8-25-39-33(40)21-23-36(6)32-20-22-35(5)30(27(4)14-12-13-26(2)3)17-18-31(35)29(32)19-24-37(36,39)34(41)38-28-15-10-9-11-16-28/h26-32H,7-25H2,1-6H3,(H,38,41)/t27-,29+,30-,31+,32+,35-,36-,37+/m1/s1
InChIKeyMJTQJJBLDCSUOF-URYWVNMVSA-N
MW568.93 g/mol
LogP8.92
Rot. Bonds10

About (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

(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 (PubChem CID 102478106) has the molecular formula C37H64N2O2 and a molecular weight of 568.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102478106
Molecular FormulaC37H64N2O2
Molecular Weight568.93 g/mol
Exact Mass568.50
IUPAC Name(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
SMILESCCCCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]12C(=O)NC1CCCCC1
InChIInChI=1S/C37H64N2O2/c1-7-8-25-39-33(40)21-23-36(6)32-20-22-35(5)30(27(4)14-12-13-26(2)3)17-18-31(35)29(32)19-24-37(36,39)34(41)38-28-15-10-9-11-16-28/h26-32H,7-25H2,1-6H3,(H,38,41)/t27-,29+,30-,31+,32+,35-,36-,37+/m1/s1
InChIKeyMJTQJJBLDCSUOF-URYWVNMVSA-N
XLogP8.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.93
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(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
(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
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
(8S,9S,10R,13R,14S,17R)-5-hydroxy-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 57370943
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
(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
(10S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.03,7.011,15]heptadecan-4-one
CID 2752864
(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
(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
(5S,8S,9S,10R,13R,14S,17R)-5-ethenyl-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101281064
[5-hydroxy-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-oxo-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 3903702

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]12C(=O)NC1CCCCC1.
What is the InChIKey of (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?
The InChIKey is MJTQJJBLDCSUOF-URYWVNMVSA-N. The full InChI is InChI=1S/C37H64N2O2/c1-7-8-25-39-33(40)21-23-36(6)32-20-22-35(5)30(27(4)14-12-13-26(2)3)17-18-31(35)29(32)19-24-37(36,39)34(41)38-28-15-10-9-11-16-28/h26-32H,7-25H2,1-6H3,(H,38,41)/t27-,29+,30-,31+,32+,35-,36-,37+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 568.93 g/mol, XLogP of 8.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102478106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).