(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

C30H38N2O2S2 — CID 67750818

About (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750818) has the molecular formula C30H38N2O2S2 and a molecular weight of 522.78 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

• Compound Name: (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• PubChem CID: 67750818
• Molecular Formula: C30H38N2O2S2
• Molecular Weight: 522.78 g/mol
• Exact Mass: 522.24
• IUPAC Name: (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
• SMILES: CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(Cc4cccs4)c4cccs4)[C@@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H38N2O2S2/c1-29-14-12-22-20(8-11-26-30(22,2)15-13-27(33)32(26)3)21(29)9-10-23(29)28(34)31-24(25-7-5-17-36-25)18-19-6-4-16-35-19/h4-7,11,16-17,20-24H,8-10,12-15,18H2,1-3H3,(H,31,34)/t20-,21-,22-,23+,24?,29-,30+/m0/s1
• InChIKey: NOYYBRKCYVBBIM-JBBXPZQFSA-N
• XLogP: 6.81
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide (CID 67750818) is (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide.

What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is CN1C(=O)CC[C@@]2(C)C1=CC[C@H]1[C@@H]3CC[C@H](C(=O)NC(Cc4cccs4)c4cccs4)[C@@]3(C)CC[C@@H]12.

What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

The InChIKey is NOYYBRKCYVBBIM-JBBXPZQFSA-N. The full InChI is InChI=1S/C30H38N2O2S2/c1-29-14-12-22-20(8-11-26-30(22,2)15-13-27(33)32(26)3)21(29)9-10-23(29)28(34)31-24(25-7-5-17-36-25)18-19-6-4-16-35-19/h4-7,11,16-17,20-24H,8-10,12-15,18H2,1-3H3,(H,31,34)/t20-,21-,22-,23+,24?,29-,30+/m0/s1.

What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide?

(1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 522.78 g/mol, XLogP of 6.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3aS,3bS,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67750818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).