N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide

C48H59N7O6S — CID 78005508

IUPACN,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCCN2CCN(C)CC2)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C48H59N7O6S/c1-4-6-22-53(23-7-5-2)48(59)44-33-54(24-12-21-52-27-25-51(3)26-28-52)45(49-44)42-20-18-38(46(57)50-62(60,61)41-19-17-35-13-8-9-15-37(35)30-41)31-43(42)47(58)55-32-39-16-11-10-14-36(39)29-40(55)34-56/h8-11,13-20,30-31,33,40,56H,4-7,12,21-29,32,34H2,1-3H3,(H,50,57)
InChIKeyMHXQYAQDHUDVHH-UHFFFAOYSA-N
MW862.11 g/mol
LogP6.06
Rot. Bonds17

About N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide

N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide (PubChem CID 78005508) has the molecular formula C48H59N7O6S and a molecular weight of 862.11 g/mol. Its IUPAC name is N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide
PubChem CID78005508
Molecular FormulaC48H59N7O6S
Molecular Weight862.11 g/mol
Exact Mass861.42
IUPAC NameN,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCCN2CCN(C)CC2)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1
InChIInChI=1S/C48H59N7O6S/c1-4-6-22-53(23-7-5-2)48(59)44-33-54(24-12-21-52-27-25-51(3)26-28-52)45(49-44)42-20-18-38(46(57)50-62(60,61)41-19-17-35-13-8-9-15-37(35)30-41)31-43(42)47(58)55-32-39-16-11-10-14-36(39)29-40(55)34-56/h8-11,13-20,30-31,33,40,56H,4-7,12,21-29,32,34H2,1-3H3,(H,50,57)
InChIKeyMHXQYAQDHUDVHH-UHFFFAOYSA-N
XLogP6.06
TPSA148.39 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.11
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide?
The IUPAC name of N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide (CID 78005508) is N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide.
What is the SMILES notation for N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide?
The canonical SMILES for N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide is CCCCN(CCCC)C(=O)c1cn(CCCN2CCN(C)CC2)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2Cc3ccccc3CC2CO)n1.
What is the InChIKey of N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide?
The InChIKey is MHXQYAQDHUDVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N7O6S/c1-4-6-22-53(23-7-5-2)48(59)44-33-54(24-12-21-52-27-25-51(3)26-28-52)45(49-44)42-20-18-38(46(57)50-62(60,61)41-19-17-35-13-8-9-15-37(35)30-41)31-43(42)47(58)55-32-39-16-11-10-14-36(39)29-40(55)34-56/h8-11,13-20,30-31,33,40,56H,4-7,12,21-29,32,34H2,1-3H3,(H,50,57).
What are the key properties of N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide?
N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide has a molecular weight of 862.11 g/mol, XLogP of 6.06, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[3-(4-methylpiperazin-1-yl)propyl]imidazole-4-carboxamide is sourced from PubChem (CID 78005508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).