ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate

C27H36N4O6S — CID 46255165

About ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 46255165) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 46255165
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: C=CCn1cc(C(=O)NC2CCN(C(=O)OCC)CC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21
• InChI: InChI=1S/C27H36N4O6S/c1-4-12-30-18-23(26(33)28-20-10-13-29(14-11-20)27(34)37-5-2)25(32)22-17-21(6-7-24(22)30)38(35,36)31-15-8-19(3)9-16-31/h4,6-7,17-20H,1,5,8-16H2,2-3H3,(H,28,33)
• InChIKey: QPMYYODNXPPBGK-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 118.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate (CID 46255165) is ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate is C=CCn1cc(C(=O)NC2CCN(C(=O)OCC)CC2)c(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc21.

What is the InChIKey of ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is QPMYYODNXPPBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-4-12-30-18-23(26(33)28-20-10-13-29(14-11-20)27(34)37-5-2)25(32)22-17-21(6-7-24(22)30)38(35,36)31-15-8-19(3)9-16-31/h4,6-7,17-20H,1,5,8-16H2,2-3H3,(H,28,33).

What are the key properties of ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate?

ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 544.67 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 46255165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).