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

C31H35NO2 — CID 15887559

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

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 15887559) has the molecular formula C31H35NO2 and a molecular weight of 453.63 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 15887559
• Molecular Formula: C31H35NO2
• Molecular Weight: 453.63 g/mol
• Exact Mass: 453.27
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• SMILES: C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3cccc(-c4ccccc4)c3)CC[C@@H]12
• InChI: InChI=1S/C31H35NO2/c1-30-17-15-25-23(11-14-27-31(25,2)18-16-28(33)32-27)24(30)12-13-26(30)29(34)22-10-6-9-21(19-22)20-7-4-3-5-8-20/h3-10,16,18-19,23-27H,11-15,17H2,1-2H3,(H,32,33)/t23-,24-,25-,26+,27+,30-,31+/m0/s1
• InChIKey: HOHRZCHECQVCRD-PVIFSWJOSA-N
• XLogP: 6.45
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 15887559) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-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 (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3cccc(-c4ccccc4)c3)CC[C@@H]12.

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

The InChIKey is HOHRZCHECQVCRD-PVIFSWJOSA-N. The full InChI is InChI=1S/C31H35NO2/c1-30-17-15-25-23(11-14-27-31(25,2)18-16-28(33)32-27)24(30)12-13-26(30)29(34)22-10-6-9-21(19-22)20-7-4-3-5-8-20/h3-10,16,18-19,23-27H,11-15,17H2,1-2H3,(H,32,33)/t23-,24-,25-,26+,27+,30-,31+/m0/s1.

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

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 453.63 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(3-phenylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 15887559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).