(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide

C32H42N2O4 — CID 57142621

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc6c(c5)OCO6)CCCCC4)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C32H42N2O4/c1-30-14-6-7-23(30)22-9-11-27-31(2,24(22)12-17-30)18-13-28(35)34(27)29(36)33-32(15-4-3-5-16-32)21-8-10-25-26(19-21)38-20-37-25/h8,10,13,18-19,22-24,27H,3-7,9,11-12,14-17,20H2,1-2H3,(H,33,36)/t22-,23-,24-,27+,30-,31+/m0/s1
InChIKeyTUFNPZYYHGLCIY-XNLBOZBZSA-N
MW518.70 g/mol
LogP6.68
Rot. Bonds2

About (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (PubChem CID 57142621) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
PubChem CID57142621
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
SMILESC[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc6c(c5)OCO6)CCCCC4)C(=O)C=C[C@]3(C)[C@H]1CC2
InChIInChI=1S/C32H42N2O4/c1-30-14-6-7-23(30)22-9-11-27-31(2,24(22)12-17-30)18-13-28(35)34(27)29(36)33-32(15-4-3-5-16-32)21-8-10-25-26(19-21)38-20-37-25/h8,10,13,18-19,22-24,27H,3-7,9,11-12,14-17,20H2,1-2H3,(H,33,36)/t22-,23-,24-,27+,30-,31+/m0/s1
InChIKeyTUFNPZYYHGLCIY-XNLBOZBZSA-N
XLogP6.68
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-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

(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(4-tert-butylphenyl)cyclopentyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide
CID 67596262
N-[1-(1,3-benzodioxol-5-yl)cyclopentyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
CID 16674785
(2R)-N-[1-(1,3-benzodioxol-5-yl)cyclopropyl]-5-oxopyrrolidine-2-carboxamide
CID 127615822
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-[2-(4-acetamidophenyl)propan-2-yl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-4-carboxamide
CID 67853035
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(2-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 90927141
(3aS,3bS,9aS,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(3-phenylpropyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-8-carboxamide
CID 91344679
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920374
N-[1-(1,3-benzodioxol-5-yl)cyclopentyl]-3-(tetrazol-1-yl)benzamide
CID 95807011
N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-2,2,2-trifluoroacetamide
CID 57012847
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-[(4S)-4-(furan-2-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 33130962
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-(6-oxopiperidin-2-yl)acetamide
CID 126801193
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-2-[4-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60500684

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide (CID 57142621) is (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3N(C(=O)NC4(c5ccc6c(c5)OCO6)CCCCC4)C(=O)C=C[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
The InChIKey is TUFNPZYYHGLCIY-XNLBOZBZSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-30-14-6-7-23(30)22-9-11-27-31(2,24(22)12-17-30)18-13-28(35)34(27)29(36)33-32(15-4-3-5-16-32)21-8-10-25-26(19-21)38-20-37-25/h8,10,13,18-19,22-24,27H,3-7,9,11-12,14-17,20H2,1-2H3,(H,33,36)/t22-,23-,24-,27+,30-,31+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide?
(3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide has a molecular weight of 518.70 g/mol, XLogP of 6.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-N-[1-(1,3-benzodioxol-5-yl)cyclohexyl]-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-6-carboxamide is sourced from PubChem (CID 57142621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).