N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide

C41H42N4O5S — CID 71086378

IUPACN,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C41H42N4O5S/c1-3-5-23-44(24-6-4-2)41(48)38-17-11-16-37(42-38)35-21-19-32(27-36(35)40(47)45-25-22-30-13-8-10-15-33(30)28-45)39(46)43-51(49,50)34-20-18-29-12-7-9-14-31(29)26-34/h7-21,26-27H,3-6,22-25,28H2,1-2H3,(H,43,46)
InChIKeyGPTSEFIPHWUVQE-UHFFFAOYSA-N
MW702.88 g/mol
LogP7.26
Rot. Bonds12

About N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide

N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide (PubChem CID 71086378) has the molecular formula C41H42N4O5S and a molecular weight of 702.88 g/mol. Its IUPAC name is N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
PubChem CID71086378
Molecular FormulaC41H42N4O5S
Molecular Weight702.88 g/mol
Exact Mass702.29
IUPAC NameN,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
SMILESCCCCN(CCCC)C(=O)c1cccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C41H42N4O5S/c1-3-5-23-44(24-6-4-2)41(48)38-17-11-16-37(42-38)35-21-19-32(27-36(35)40(47)45-25-22-30-13-8-10-15-33(30)28-45)39(46)43-51(49,50)34-20-18-29-12-7-9-14-31(29)26-34/h7-21,26-27H,3-6,22-25,28H2,1-2H3,(H,43,46)
InChIKeyGPTSEFIPHWUVQE-UHFFFAOYSA-N
XLogP7.26
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[6-(dibutylcarbamoyl)-2-pyridinyl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzoate
CID 71060819
3,4-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 71060705
N,N-dibutyl-4-chloro-1-[4-[(7-cyanonaphthalen-2-yl)sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062406
N,5-dibutyl-2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-[2-(methylamino)-2-oxoethyl]imidazole-4-carboxamide
CID 71062443
5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]-1-(4-phenylphenyl)pyrazole-3-carboxylic acid
CID 71062186
N-(8-chloronaphthalen-2-yl)sulfonyl-4-[2-(dibutylamino)-5-methylpyrimidin-4-yl]-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)benzamide
CID 71062286
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-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(1H-indol-5-ylsulfonylcarbamoyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 71062149
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-4-chloro-1-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-[[7-(2-morpholin-4-ylethoxy)naphthalen-2-yl]sulfonylcarbamoyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 70692161
N,N-dibutyl-4-chloro-1-[4-[[1-[(6-chloro-2-pyridinyl)methyl]-2,3-dihydroindol-5-yl]sulfonylcarbamoyl]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]-5-methylpyrazole-3-carboxamide
CID 89239871
ethyl 1-(4-butoxyphenyl)-5-butyl-4-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 71062714

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide (CID 71086378) is N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide is CCCCN(CCCC)C(=O)c1cccc(-c2ccc(C(=O)NS(=O)(=O)c3ccc4ccccc4c3)cc2C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?
The InChIKey is GPTSEFIPHWUVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N4O5S/c1-3-5-23-44(24-6-4-2)41(48)38-17-11-16-37(42-38)35-21-19-32(27-36(35)40(47)45-25-22-30-13-8-10-15-33(30)28-45)39(46)43-51(49,50)34-20-18-29-12-7-9-14-31(29)26-34/h7-21,26-27H,3-6,22-25,28H2,1-2H3,(H,43,46).
What are the key properties of N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide?
N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 702.88 g/mol, XLogP of 7.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-6-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-(naphthalen-2-ylsulfonylcarbamoyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 71086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).