(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide

C26H31N5O4S — CID 92714924

About (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide

(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide (PubChem CID 92714924) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide
• PubChem CID: 92714924
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide
• SMILES: CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4nc5ccccc5[nH]4)C3)ccc21
• InChI: InChI=1S/C26H31N5O4S/c1-18(32)31-15-5-6-19-16-21(10-11-24(19)31)36(34,35)30-14-4-7-20(17-30)26(33)27-13-12-25-28-22-8-2-3-9-23(22)29-25/h2-3,8-11,16,20H,4-7,12-15,17H2,1H3,(H,27,33)(H,28,29)/t20-/m1/s1
• InChIKey: DLKOAGLESQHMJW-HXUWFJFHSA-N
• XLogP: 2.62
• TPSA: 115.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide (CID 92714924) is (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide is CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4nc5ccccc5[nH]4)C3)ccc21.

What is the InChIKey of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide?

The InChIKey is DLKOAGLESQHMJW-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-18(32)31-15-5-6-19-16-21(10-11-24(19)31)36(34,35)30-14-4-7-20(17-30)26(33)27-13-12-25-28-22-8-2-3-9-23(22)29-25/h2-3,8-11,16,20H,4-7,12-15,17H2,1H3,(H,27,33)(H,28,29)/t20-/m1/s1.

What are the key properties of (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide?

(3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 509.63 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[2-(1H-benzimidazol-2-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 92714924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).