N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

C37H40Cl2N6O5S — CID 18782218

About N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide

N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (PubChem CID 18782218) has the molecular formula C37H40Cl2N6O5S and a molecular weight of 751.74 g/mol. Its IUPAC name is N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 18782218
• Molecular Formula: C37H40Cl2N6O5S
• Molecular Weight: 751.74 g/mol
• Exact Mass: 750.22
• IUPAC Name: N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(CC(=O)N2CCC(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)CC2)cc1
• InChI: InChI=1S/C37H40Cl2N6O5S/c1-23-7-10-26-4-2-6-31(35(26)43-23)50-22-28-29(38)13-14-32(34(28)39)51(48,49)45-17-3-5-30(45)37(47)42-21-25-15-18-44(19-16-25)33(46)20-24-8-11-27(12-9-24)36(40)41/h2,4,6-14,25,30H,3,5,15-22H2,1H3,(H3,40,41)(H,42,47)
• InChIKey: KVIQUWMUKBANNQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 158.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide (CID 18782218) is N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is [H]/N=C(\N)c1ccc(CC(=O)N2CCC(CNC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)c(COc4cccc5ccc(C)nc45)c3Cl)CC2)cc1.

What is the InChIKey of N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

The InChIKey is KVIQUWMUKBANNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40Cl2N6O5S/c1-23-7-10-26-4-2-6-31(35(26)43-23)50-22-28-29(38)13-14-32(34(28)39)51(48,49)45-17-3-5-30(45)37(47)42-21-25-15-18-44(19-16-25)33(46)20-24-8-11-27(12-9-24)36(40)41/h2,4,6-14,25,30H,3,5,15-22H2,1H3,(H3,40,41)(H,42,47).

What are the key properties of N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide?

N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide has a molecular weight of 751.74 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[2-(4-carbamimidoylphenyl)acetyl]piperidin-4-yl]methyl]-1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 18782218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).