(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C25H35NO2S — CID 67676435

About (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 67676435) has the molecular formula C25H35NO2S and a molecular weight of 413.63 g/mol. Its IUPAC name is (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 67676435
• Molecular Formula: C25H35NO2S
• Molecular Weight: 413.63 g/mol
• Exact Mass: 413.24
• IUPAC Name: (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](CC(=O)c4cccs4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C25H35NO2S/c1-24-12-10-19-17(7-9-22-25(19,2)13-11-23(28)26(22)3)18(24)8-6-16(24)15-20(27)21-5-4-14-29-21/h4-5,14,16-19,22H,6-13,15H2,1-3H3/t16-,17+,18+,19+,22?,24-,25-/m1/s1
• InChIKey: BQYNHSUOBWLNSL-RVYJXHKRSA-N
• XLogP: 5.80
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.63
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 67676435) is (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CN1C(=O)CC[C@@]2(C)C1CC[C@H]1[C@@H]3CC[C@H](CC(=O)c4cccs4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is BQYNHSUOBWLNSL-RVYJXHKRSA-N. The full InChI is InChI=1S/C25H35NO2S/c1-24-12-10-19-17(7-9-22-25(19,2)13-11-23(28)26(22)3)18(24)8-6-16(24)15-20(27)21-5-4-14-29-21/h4-5,14,16-19,22H,6-13,15H2,1-3H3/t16-,17+,18+,19+,22?,24-,25-/m1/s1.

What are the key properties of (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

(1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 413.63 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,3bS,9aR,9bS,11aR)-6,9a,11a-trimethyl-1-(2-oxo-2-thiophen-2-ylethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 67676435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).