(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C29H40N2O2 — CID 67615257

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)CN(C(=O)C1CC[C@H]2[C@@H]3CCC4=NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C29H40N2O2/c1-19(2)18-31(20-8-6-5-7-9-20)27(33)24-12-11-22-21-10-13-25-29(4,17-15-26(32)30-25)23(21)14-16-28(22,24)3/h5-9,19,21-24H,10-18H2,1-4H3/t21-,22-,23+,24?,28-,29+/m0/s1
InChIKeyRQZYAPNIXLIFDI-FXPMHCPQSA-N
MW448.65 g/mol
LogP6.30
Rot. Bonds4

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67615257) has the molecular formula C29H40N2O2 and a molecular weight of 448.65 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID67615257
Molecular FormulaC29H40N2O2
Molecular Weight448.65 g/mol
Exact Mass448.31
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)CN(C(=O)C1CC[C@H]2[C@@H]3CCC4=NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1
InChIInChI=1S/C29H40N2O2/c1-19(2)18-31(20-8-6-5-7-9-20)27(33)24-12-11-22-21-10-13-25-29(4,17-15-26(32)30-25)23(21)14-16-28(22,24)3/h5-9,19,21-24H,10-18H2,1-4H3/t21-,22-,23+,24?,28-,29+/m0/s1
InChIKeyRQZYAPNIXLIFDI-FXPMHCPQSA-N
XLogP6.30
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N-(3-chloro-2-methylpropyl)-9a,11a-dimethyl-7-oxo-N-phenyl-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 57221487
(8S,9S,10R,13S,14S,17S)-4-amino-10,13-dimethyl-3-oxo-N,N-di(propan-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 15291393
(3aS,3bS,9aR,9bR,11aS)-N-benzyl-9a,11a-dimethyl-7-oxo-N-propan-2-yl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750639
(1S,3aS,3bS,9aR,9bS,11aS)-N,N-dibenzyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
CID 67750691
(1S,3aS,3bS,9aR,9bS,11aS)-N-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 22881202
(8S,9R,10R,13S,14S)-10,13-dimethyl-3-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 57252676
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N,N-di(propan-2-yl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67640725
(3aS,3bS,9aR,9bR,11aS)-N,9a,11a-trimethyl-7-oxo-N-(2-phenylethyl)-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 67790440
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 54009845
(8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-4-(phenylsulfanylmethyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154089782
(8S,9S,10R,13S,14S,17S)-17-acetyl-4-bromo-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 10691953
(8S,9S,10R,13S,14S,17S)-17-acetyl-2,2,10,13-tetramethyl-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22213208

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 67615257) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)CN(C(=O)C1CC[C@H]2[C@@H]3CCC4=NC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C)c1ccccc1.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is RQZYAPNIXLIFDI-FXPMHCPQSA-N. The full InChI is InChI=1S/C29H40N2O2/c1-19(2)18-31(20-8-6-5-7-9-20)27(33)24-12-11-22-21-10-13-25-29(4,17-15-26(32)30-25)23(21)14-16-28(22,24)3/h5-9,19,21-24H,10-18H2,1-4H3/t21-,22-,23+,24?,28-,29+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 448.65 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-N-(2-methylpropyl)-7-oxo-N-phenyl-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67615257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).