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

C25H31NO2S — CID 15887561

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-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-(4-sulfanylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 15887561) has the molecular formula C25H31NO2S and a molecular weight of 409.60 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-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-(4-sulfanylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 15887561
• Molecular Formula: C25H31NO2S
• Molecular Weight: 409.60 g/mol
• Exact Mass: 409.21
• IUPAC Name: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-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)c3ccc(S)cc3)CC[C@@H]12
• InChI: InChI=1S/C25H31NO2S/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(27)26-21)18(24)8-9-20(24)23(28)15-3-5-16(29)6-4-15/h3-6,12,14,17-21,29H,7-11,13H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,21+,24-,25+/m0/s1
• InChIKey: DVCNARAXUZZSBS-QKONGSNMSA-N
• XLogP: 5.07
• TPSA: 46.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-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-(4-sulfanylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 15887561) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-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-(4-sulfanylbenzoyl)-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-(4-sulfanylbenzoyl)-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)c3ccc(S)cc3)CC[C@@H]12.

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

The InChIKey is DVCNARAXUZZSBS-QKONGSNMSA-N. The full InChI is InChI=1S/C25H31NO2S/c1-24-13-11-19-17(7-10-21-25(19,2)14-12-22(27)26-21)18(24)8-9-20(24)23(28)15-3-5-16(29)6-4-15/h3-6,12,14,17-21,29H,7-11,13H2,1-2H3,(H,26,27)/t17-,18-,19-,20+,21+,24-,25+/m0/s1.

What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-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-(4-sulfanylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 409.60 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(4-sulfanylbenzoyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 15887561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).