N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide

C41H44ClN5O6S — CID 78005443

About N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide

N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide (PubChem CID 78005443) has the molecular formula C41H44ClN5O6S and a molecular weight of 770.35 g/mol. Its IUPAC name is N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

• Compound Name: N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide
• PubChem CID: 78005443
• Molecular Formula: C41H44ClN5O6S
• Molecular Weight: 770.35 g/mol
• Exact Mass: 769.27
• IUPAC Name: N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
• InChI: InChI=1S/C41H44ClN5O6S/c1-4-6-19-46(20-7-5-2)41(51)37-25-45(3)38(43-37)33-18-16-29(22-35(33)40(50)47-24-30-12-9-8-11-28(30)21-31(47)26-48)39(49)44-54(52,53)32-17-15-27-13-10-14-36(42)34(27)23-32/h8-18,22-23,25,31,48H,4-7,19-21,24,26H2,1-3H3,(H,44,49)
• InChIKey: GWPYHDRNNYAMOT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 141.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.35
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide?

The IUPAC name of N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide (CID 78005443) is N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide.

What is the SMILES notation for N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide?

The canonical SMILES for N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide is CCCCN(CCCC)C(=O)c1cn(C)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4cccc(Cl)c4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.

What is the InChIKey of N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide?

The InChIKey is GWPYHDRNNYAMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN5O6S/c1-4-6-19-46(20-7-5-2)41(51)37-25-45(3)38(43-37)33-18-16-29(22-35(33)40(50)47-24-30-12-9-8-11-28(30)21-31(47)26-48)39(49)44-54(52,53)32-17-15-27-13-10-14-36(42)34(27)23-32/h8-18,22-23,25,31,48H,4-7,19-21,24,26H2,1-3H3,(H,44,49).

What are the key properties of N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide?

N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide has a molecular weight of 770.35 g/mol, XLogP of 6.61, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dibutyl-2-[4-[(8-chloronaphthalen-2-yl)sulfonylcarbamoyl]-2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 78005443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).