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

C31H40N2O2S — CID 57209508

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

N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide (PubChem CID 57209508) has the molecular formula C31H40N2O2S and a molecular weight of 504.74 g/mol. Its IUPAC name is N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide.

Molecular Properties

• Compound Name: N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide
• PubChem CID: 57209508
• Molecular Formula: C31H40N2O2S
• Molecular Weight: 504.74 g/mol
• Exact Mass: 504.28
• IUPAC Name: N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide
• SMILES: CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)C(c3ccccc3)c3ccsc3)CC[C@@H]12
• InChI: InChI=1S/C31H40N2O2S/c1-30-16-13-24-22(9-12-26-31(24,2)17-14-27(34)33(26)3)23(30)10-11-25(30)32-29(35)28(21-15-18-36-19-21)20-7-5-4-6-8-20/h4-8,15,18-19,22-26,28H,9-14,16-17H2,1-3H3,(H,32,35)/t22-,23-,24+,25?,26?,28?,30-,31+/m0/s1
• InChIKey: QADLUVBWKDVNOZ-AKHRUWPDSA-N
• XLogP: 6.23
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.74
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide (CID 57209508) is N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide.

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

The canonical SMILES for N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide is CN1C(=O)CC[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)C(c3ccccc3)c3ccsc3)CC[C@@H]12.

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

The InChIKey is QADLUVBWKDVNOZ-AKHRUWPDSA-N. The full InChI is InChI=1S/C31H40N2O2S/c1-30-16-13-24-22(9-12-26-31(24,2)17-14-27(34)33(26)3)23(30)10-11-25(30)32-29(35)28(21-15-18-36-19-21)20-7-5-4-6-8-20/h4-8,15,18-19,22-26,28H,9-14,16-17H2,1-3H3,(H,32,35)/t22-,23-,24+,25?,26?,28?,30-,31+/m0/s1.

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

N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide has a molecular weight of 504.74 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]-2-phenyl-2-thiophen-3-ylacetamide is sourced from PubChem (CID 57209508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).