(1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

C24H37N3O — CID 67875236

IUPAC(1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCC(C[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ncc[nH]1
InChIInChI=1S/C24H37N3O/c1-15(22-25-12-13-26-22)14-16-4-6-18-17-5-7-20-24(3,11-9-21(28)27-20)19(17)8-10-23(16,18)2/h12-13,15-20H,4-11,14H2,1-3H3,(H,25,26)(H,27,28)/t15?,16-,17+,18+,19+,20?,23-,24-/m1/s1
InChIKeyXICOCNCKROLNHT-RYNTYJCXSA-N
MW383.58 g/mol
LogP5.04
Rot. Bonds3

About (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 67875236) has the molecular formula C24H37N3O and a molecular weight of 383.58 g/mol. Its IUPAC name is (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
PubChem CID67875236
Molecular FormulaC24H37N3O
Molecular Weight383.58 g/mol
Exact Mass383.29
IUPAC Name(1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCC(C[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ncc[nH]1
InChIInChI=1S/C24H37N3O/c1-15(22-25-12-13-26-22)14-16-4-6-18-17-5-7-20-24(3,11-9-21(28)27-20)19(17)8-10-23(16,18)2/h12-13,15-20H,4-11,14H2,1-3H3,(H,25,26)(H,27,28)/t15?,16-,17+,18+,19+,20?,23-,24-/m1/s1
InChIKeyXICOCNCKROLNHT-RYNTYJCXSA-N
XLogP5.04
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 67875236) is (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is CC(C[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)c1ncc[nH]1.
What is the InChIKey of (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is XICOCNCKROLNHT-RYNTYJCXSA-N. The full InChI is InChI=1S/C24H37N3O/c1-15(22-25-12-13-26-22)14-16-4-6-18-17-5-7-20-24(3,11-9-21(28)27-20)19(17)8-10-23(16,18)2/h12-13,15-20H,4-11,14H2,1-3H3,(H,25,26)(H,27,28)/t15?,16-,17+,18+,19+,20?,23-,24-/m1/s1.
What are the key properties of (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 383.58 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,9aR,9bS,11aR)-1-[2-(1H-imidazol-2-yl)propyl]-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67875236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).