N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

C34H36N10O4 — CID 10009431

IUPACN-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCNCC3)n2)cc1
InChIInChI=1S/C34H36N10O4/c1-42-20-26(39-32(46)27-17-23-5-3-4-6-24(23)19-37-27)18-28(42)33(47)38-25-9-7-22(8-10-25)31(45)41-29-21-43(2)30(40-29)34(48)36-13-16-44-14-11-35-12-15-44/h3-10,17-21,35H,11-16H2,1-2H3,(H,36,48)(H,38,47)(H,39,46)(H,41,45)
InChIKeyISRBWJHRKJMHRL-UHFFFAOYSA-N
MW648.73 g/mol
LogP2.70
Rot. Bonds10

About N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide

N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 10009431) has the molecular formula C34H36N10O4 and a molecular weight of 648.73 g/mol. Its IUPAC name is N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID10009431
Molecular FormulaC34H36N10O4
Molecular Weight648.73 g/mol
Exact Mass648.29
IUPAC NameN-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCNCC3)n2)cc1
InChIInChI=1S/C34H36N10O4/c1-42-20-26(39-32(46)27-17-23-5-3-4-6-24(23)19-37-27)18-28(42)33(47)38-25-9-7-22(8-10-25)31(45)41-29-21-43(2)30(40-29)34(48)36-13-16-44-14-11-35-12-15-44/h3-10,17-21,35H,11-16H2,1-2H3,(H,36,48)(H,38,47)(H,39,46)(H,41,45)
InChIKeyISRBWJHRKJMHRL-UHFFFAOYSA-N
XLogP2.70
TPSA167.31 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.73
LogP ≤ 52.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10372609
N-[1-methyl-5-[[4-[[1-methyl-2-[2-(4-methylsulfonylpiperazin-1-yl)ethylcarbamoyl]imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 10101426
tert-butyl 4-[2-[[4-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methylpyrrole-2-carbonyl]amino]benzoyl]amino]-1-methylimidazole-2-carbonyl]amino]ethyl]piperazine-1-carboxylate
CID 10372889
N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10009905
5-chloro-N-[5-[[4-[[2-[2-(4-hydroxypiperidin-1-yl)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 10394958
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518740
4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 57398250
4-N-[2-[[2-[[2-(2-cyanoethylcarbamoyl)-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]-1-N-[5-[[5-[[5-(2-cyanoethylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]benzene-1,4-dicarboxamide
CID 15460566
4-benzamido-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119447831
N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518726
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]-N-[3-oxo-3-[2-[2-[2-(2-piperazin-1-ylethoxy)ethoxy]ethoxy]ethylamino]propyl]imidazole-2-carboxamide
CID 166694436

Frequently Asked Questions

What is the IUPAC name of N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide (CID 10009431) is N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is Cn1cc(NC(=O)c2cc3ccccc3cn2)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCNCC3)n2)cc1.
What is the InChIKey of N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is ISRBWJHRKJMHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O4/c1-42-20-26(39-32(46)27-17-23-5-3-4-6-24(23)19-37-27)18-28(42)33(47)38-25-9-7-22(8-10-25)31(45)41-29-21-43(2)30(40-29)34(48)36-13-16-44-14-11-35-12-15-44/h3-10,17-21,35H,11-16H2,1-2H3,(H,36,48)(H,38,47)(H,39,46)(H,41,45).
What are the key properties of N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide?
N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 648.73 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-methyl-5-[[4-[[1-methyl-2-(2-piperazin-1-ylethylcarbamoyl)imidazol-4-yl]carbamoyl]phenyl]carbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10009431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).