N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide

C26H42N2O2S — CID 57101870

About N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide

N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide (PubChem CID 57101870) has the molecular formula C26H42N2O2S and a molecular weight of 446.70 g/mol. Its IUPAC name is N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide
• PubChem CID: 57101870
• Molecular Formula: C26H42N2O2S
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.30
• IUPAC Name: N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide
• SMILES: CC(C)SCC(=O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H42N2O2S/c1-16(2)31-15-23(29)27-17(3)19-8-9-20-18-7-10-22-26(5,14-12-24(30)28(22)6)21(18)11-13-25(19,20)4/h12,14,16-22H,7-11,13,15H2,1-6H3,(H,27,29)/t17?,18-,19+,20-,21-,22?,25+,26+/m0/s1
• InChIKey: FGZHPAXLGRHBNA-LOHHOHLDSA-N
• XLogP: 4.89
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.70
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide?

The IUPAC name of N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide (CID 57101870) is N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide.

What is the SMILES notation for N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide?

The canonical SMILES for N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide is CC(C)SCC(=O)NC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide?

The InChIKey is FGZHPAXLGRHBNA-LOHHOHLDSA-N. The full InChI is InChI=1S/C26H42N2O2S/c1-16(2)31-15-23(29)27-17(3)19-8-9-20-18-7-10-22-26(5,14-12-24(30)28(22)6)21(18)11-13-25(19,20)4/h12,14,16-22H,7-11,13,15H2,1-6H3,(H,27,29)/t17?,18-,19+,20-,21-,22?,25+,26+/m0/s1.

What are the key properties of N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide?

N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide has a molecular weight of 446.70 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl]-2-propan-2-ylsulfanylacetamide is sourced from PubChem (CID 57101870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).