N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

C29H37N3O6S — CID 98364991

About N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide

N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (PubChem CID 98364991) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• PubChem CID: 98364991
• Molecular Formula: C29H37N3O6S
• Molecular Weight: 555.70 g/mol
• Exact Mass: 555.24
• IUPAC Name: N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide
• SMILES: CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@H]4CC)cc23)cc1OCC
• InChI: InChI=1S/C29H37N3O6S/c1-4-21-9-7-8-16-32(21)39(35,36)22-11-12-25-23(18-22)24(19-28(33)31-25)29(34)30-15-14-20-10-13-26(37-5-2)27(17-20)38-6-3/h10-13,17-19,21H,4-9,14-16H2,1-3H3,(H,30,34)(H,31,33)/t21-/m1/s1
• InChIKey: DDMWADWHELRCID-OAQYLSRUSA-N
• XLogP: 4.25
• TPSA: 117.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.70
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide (CID 98364991) is N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is CCOc1ccc(CCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC[C@H]4CC)cc23)cc1OCC.

What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

The InChIKey is DDMWADWHELRCID-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-4-21-9-7-8-16-32(21)39(35,36)22-11-12-25-23(18-22)24(19-28(33)31-25)29(34)30-15-14-20-10-13-26(37-5-2)27(17-20)38-6-3/h10-13,17-19,21H,4-9,14-16H2,1-3H3,(H,30,34)(H,31,33)/t21-/m1/s1.

What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide?

N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 4.25, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-diethoxyphenyl)ethyl]-6-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-2-oxo-1H-quinoline-4-carboxamide is sourced from PubChem (CID 98364991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).