(3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C27H43NO2 — CID 57259250

About (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 57259250) has the molecular formula C27H43NO2 and a molecular weight of 413.65 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 57259250
• Molecular Formula: C27H43NO2
• Molecular Weight: 413.65 g/mol
• Exact Mass: 413.33
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• SMILES: CCCC(CC)(CC)C(=O)C1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C
• InChI: InChI=1S/C27H43NO2/c1-6-15-27(7-2,8-3)24(30)21-11-10-19-18-9-12-22-26(5,17-14-23(29)28-22)20(18)13-16-25(19,21)4/h14,17-22H,6-13,15-16H2,1-5H3,(H,28,29)/t18-,19-,20+,21?,22?,25-,26+/m0/s1
• InChIKey: KQTFJRVEEYBNTN-DCOBPKOZSA-N
• XLogP: 6.08
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 57259250) is (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is CCCC(CC)(CC)C(=O)C1CC[C@H]2[C@@H]3CCC4NC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is KQTFJRVEEYBNTN-DCOBPKOZSA-N. The full InChI is InChI=1S/C27H43NO2/c1-6-15-27(7-2,8-3)24(30)21-11-10-19-18-9-12-22-26(5,17-14-23(29)28-22)20(18)13-16-25(19,21)4/h14,17-22H,6-13,15-16H2,1-5H3,(H,28,29)/t18-,19-,20+,21?,22?,25-,26+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

(3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 413.65 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-1-(2,2-diethylpentanoyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57259250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).