6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide

C29H42N4O4S — CID 98211122

About 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide

6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 98211122) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
• PubChem CID: 98211122
• Molecular Formula: C29H42N4O4S
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.29
• IUPAC Name: 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide
• SMILES: C=CCn1cc(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21
• InChI: InChI=1S/C29H42N4O4S/c1-4-13-32-21-26(29(35)30-12-9-14-31-19-22(2)17-23(3)20-31)28(34)25-18-24(10-11-27(25)32)38(36,37)33-15-7-5-6-8-16-33/h4,10-11,18,21-23H,1,5-9,12-17,19-20H2,2-3H3,(H,30,35)/t22-,23-/m0/s1
• InChIKey: BXPWSTKATMYOKN-GOTSBHOMSA-N
• XLogP: 3.85
• TPSA: 91.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?

The IUPAC name of 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 98211122) is 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide.

What is the SMILES notation for 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?

The canonical SMILES for 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1cc(C(=O)NCCCN2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21.

What is the InChIKey of 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?

The InChIKey is BXPWSTKATMYOKN-GOTSBHOMSA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-4-13-32-21-26(29(35)30-12-9-14-31-19-22(2)17-23(3)20-31)28(34)25-18-24(10-11-27(25)32)38(36,37)33-15-7-5-6-8-16-33/h4,10-11,18,21-23H,1,5-9,12-17,19-20H2,2-3H3,(H,30,35)/t22-,23-/m0/s1.

What are the key properties of 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide?

6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 542.75 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azepan-1-ylsulfonyl)-N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-4-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 98211122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).