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

C24H35NOS — CID 91094405

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

(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 91094405) has the molecular formula C24H35NOS and a molecular weight of 385.62 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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: (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 91094405
• Molecular Formula: C24H35NOS
• Molecular Weight: 385.62 g/mol
• Exact Mass: 385.24
• IUPAC Name: (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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]2CC[C@]2(C)C(Cc3cccs3)CC[C@@H]12
• InChI: InChI=1S/C24H35NOS/c1-23-12-10-20-18(7-9-21-24(20,2)13-11-22(26)25(21)3)19(23)8-6-16(23)15-17-5-4-14-27-17/h4-5,14,16,18-21H,6-13,15H2,1-3H3/t16?,18-,19-,20+,21?,23+,24+/m0/s1
• InChIKey: FZHOJNCJSFKGMI-RMOQMTKJSA-N
• XLogP: 5.77
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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 (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 91094405) is (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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 (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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 (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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]2CC[C@]2(C)C(Cc3cccs3)CC[C@@H]12.

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

The InChIKey is FZHOJNCJSFKGMI-RMOQMTKJSA-N. The full InChI is InChI=1S/C24H35NOS/c1-23-12-10-20-18(7-9-21-24(20,2)13-11-22(26)25(21)3)19(23)8-6-16(23)15-17-5-4-14-27-17/h4-5,14,16,18-21H,6-13,15H2,1-3H3/t16?,18-,19-,20+,21?,23+,24+/m0/s1.

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

(3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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 385.62 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aR)-6,9a,11a-trimethyl-1-(thiophen-2-ylmethyl)-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 91094405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).