(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

C43H65N3O2 — CID 25111980

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C(=O)NC5CCCCC5)N(CCc5c[nH]c6ccccc56)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H65N3O2/c1-29(2)12-11-13-30(3)35-18-19-36-34-20-26-43(40(48)45-32-14-7-6-8-15-32)42(5,37(34)21-24-41(35,36)4)25-22-39(47)46(43)27-23-31-28-44-38-17-10-9-16-33(31)38/h9-10,16-17,28-30,32,34-37,44H,6-8,11-15,18-27H2,1-5H3,(H,45,48)/t30-,34+,35-,36+,37+,41-,42-,43+/m1/s1
InChIKeyDRWCDJPKACBMFF-HGTPDZENSA-N
MW656.01 g/mol
LogP9.84
Rot. Bonds10

About (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

(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 (PubChem CID 25111980) has the molecular formula C43H65N3O2 and a molecular weight of 656.01 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25111980
Molecular FormulaC43H65N3O2
Molecular Weight656.01 g/mol
Exact Mass655.51
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C(=O)NC5CCCCC5)N(CCc5c[nH]c6ccccc56)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C43H65N3O2/c1-29(2)12-11-13-30(3)35-18-19-36-34-20-26-43(40(48)45-32-14-7-6-8-15-32)42(5,37(34)21-24-41(35,36)4)25-22-39(47)46(43)27-23-31-28-44-38-17-10-9-16-33(31)38/h9-10,16-17,28-30,32,34-37,44H,6-8,11-15,18-27H2,1-5H3,(H,45,48)/t30-,34+,35-,36+,37+,41-,42-,43+/m1/s1
InChIKeyDRWCDJPKACBMFF-HGTPDZENSA-N
XLogP9.84
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.01
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Launch Full Analysis

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
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-1-yl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175555294
(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
(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
[(2S)-1-[2-[[(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]ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
CID 132534538
1H-benzimidazole;(8R,9S,10S,13R,14S,17R)-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]phenanthrene
CID 174750385
[(3S,5R,6R,9S,10R,13R,14R,17R)-5-hydroxy-6-[2-(1H-indol-3-yl)ethylamino]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 71576138
N-benzyl-1-[2-(1H-indol-3-yl)ethyl]-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 51361539
N-cycloheptyl-2-[1-[2-(1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 91823490
[(3R)-3-[(3R,5S,6R,7R,8S,9S,10R,14S,17R)-6-ethyl-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl] N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 122596583
N-cyclohexyl-5-(1H-indol-3-yl)pentanamide
CID 140983117
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(C(=O)NC5CCCCC5)N(CCc5c[nH]c6ccccc56)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is DRWCDJPKACBMFF-HGTPDZENSA-N. The full InChI is InChI=1S/C43H65N3O2/c1-29(2)12-11-13-30(3)35-18-19-36-34-20-26-43(40(48)45-32-14-7-6-8-15-32)42(5,37(34)21-24-41(35,36)4)25-22-39(47)46(43)27-23-31-28-44-38-17-10-9-16-33(31)38/h9-10,16-17,28-30,32,34-37,44H,6-8,11-15,18-27H2,1-5H3,(H,45,48)/t30-,34+,35-,36+,37+,41-,42-,43+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 656.01 g/mol, XLogP of 9.84, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25111980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).