N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide

C42H47N5O7S — CID 71062330

IUPACN,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCO)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)c2cccc3c2CC(CO)NC3)n1
InChIInChI=1S/C42H47N5O7S/c1-3-5-18-46(19-6-4-2)42(52)38-26-47(20-21-48)40(44-38)35-17-15-30(41(51)45-55(53,54)33-16-14-28-10-7-8-11-29(28)22-33)23-37(35)39(50)34-13-9-12-31-25-43-32(27-49)24-36(31)34/h7-17,22-23,26,32,43,48-49H,3-6,18-21,24-25,27H2,1-2H3,(H,45,51)
InChIKeyKUKSUKURPIXTKP-UHFFFAOYSA-N
MW765.93 g/mol
LogP5.09
Rot. Bonds16

About N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide

N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide (PubChem CID 71062330) has the molecular formula C42H47N5O7S and a molecular weight of 765.93 g/mol. Its IUPAC name is N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
PubChem CID71062330
Molecular FormulaC42H47N5O7S
Molecular Weight765.93 g/mol
Exact Mass765.32
IUPAC NameN,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cn(CCO)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)c2cccc3c2CC(CO)NC3)n1
InChIInChI=1S/C42H47N5O7S/c1-3-5-18-46(19-6-4-2)42(52)38-26-47(20-21-48)40(44-38)35-17-15-30(41(51)45-55(53,54)33-16-14-28-10-7-8-11-29(28)22-33)23-37(35)39(50)34-13-9-12-31-25-43-32(27-49)24-36(31)34/h7-17,22-23,26,32,43,48-49H,3-6,18-21,24-25,27H2,1-2H3,(H,45,51)
InChIKeyKUKSUKURPIXTKP-UHFFFAOYSA-N
XLogP5.09
TPSA170.93 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.93
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N,N-dibutyl-1-[2-(2-hydroxyethoxy)ethyl]-2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 78005451
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
N,N-dibutyl-2-[2-[(3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(2-propoxyethyl)imidazole-4-carboxamide
CID 90144847
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
N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71086378
N,N-dibutyl-4-chloro-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062622
2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[5-chloro-2-(dipropylamino)pyrimidin-4-yl]-N-naphthalen-2-ylsulfonylbenzamide
CID 123873171
1-[2-[3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-[[8-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-N-butyl-4-chloro-N-[(3,4-dichlorophenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 89239909
N,N-dibutyl-4-chloro-5-methyl-1-[4-(naphthalen-2-ylsulfonylcarbamoyl)-2-[(3S)-3-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]pyrazole-3-carboxamide
CID 70694218
methyl 2-[2-[4-chloro-3-(dibutylcarbamoyl)-5-methylpyrazol-1-yl]-5-(naphthalen-2-ylsulfonylcarbamoyl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 78005462
N,N-dibutyl-4-chloro-1-[2-[3-[2-methoxyethyl(methyl)amino]-1,5-dihydro-2,4-benzodiazepine-2-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062300
3-O-benzyl 1-O-methyl 4-[4-(dibutylcarbamoyl)-1-[2-(4-methylpiperazin-1-yl)ethyl]imidazol-2-yl]benzene-1,3-dicarboxylate
CID 71062179

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
The IUPAC name of N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide (CID 71062330) is N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide.
What is the SMILES notation for N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
The canonical SMILES for N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide is CCCCN(CCCC)C(=O)c1cn(CCO)c(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)c2cccc3c2CC(CO)NC3)n1.
What is the InChIKey of N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
The InChIKey is KUKSUKURPIXTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N5O7S/c1-3-5-18-46(19-6-4-2)42(52)38-26-47(20-21-48)40(44-38)35-17-15-30(41(51)45-55(53,54)33-16-14-28-10-7-8-11-29(28)22-33)23-37(35)39(50)34-13-9-12-31-25-43-32(27-49)24-36(31)34/h7-17,22-23,26,32,43,48-49H,3-6,18-21,24-25,27H2,1-2H3,(H,45,51).
What are the key properties of N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide?
N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide has a molecular weight of 765.93 g/mol, XLogP of 5.09, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-1-(2-hydroxyethyl)-2-[2-[3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-5-carbonyl]-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 71062330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).