N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

C36H41N9O6 — CID 10009905

IUPACN-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCOCCN(CCNC(=O)c1nc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC
InChIInChI=1S/C36H41N9O6/c1-43-22-28(40-34(47)29-19-25-7-5-6-8-26(25)21-38-29)20-30(43)35(48)39-27-11-9-24(10-12-27)33(46)42-31-23-44(2)32(41-31)36(49)37-13-14-45(15-17-50-3)16-18-51-4/h5-12,19-23H,13-18H2,1-4H3,(H,37,49)(H,39,48)(H,40,47)(H,42,46)
InChIKeyCKKBSSIIAACFGG-UHFFFAOYSA-N
MW695.78 g/mol
LogP3.39
Rot. Bonds16

About N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 10009905) has the molecular formula C36H41N9O6 and a molecular weight of 695.78 g/mol. Its IUPAC name is N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
PubChem CID10009905
Molecular FormulaC36H41N9O6
Molecular Weight695.78 g/mol
Exact Mass695.32
IUPAC NameN-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
SMILESCOCCN(CCNC(=O)c1nc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC
InChIInChI=1S/C36H41N9O6/c1-43-22-28(40-34(47)29-19-25-7-5-6-8-26(25)21-38-29)20-30(43)35(48)39-27-11-9-24(10-12-27)33(46)42-31-23-44(2)32(41-31)36(49)37-13-14-45(15-17-50-3)16-18-51-4/h5-12,19-23H,13-18H2,1-4H3,(H,37,49)(H,39,48)(H,40,47)(H,42,46)
InChIKeyCKKBSSIIAACFGG-UHFFFAOYSA-N
XLogP3.39
TPSA173.74 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.78
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide with MolForge

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Related Compounds

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
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-[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
4-benzamido-N-[5-[[2-[2-(dimethylamino)ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 57398250
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-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
N-[5-[[5-[[1-[3-(dimethylamino)propyl]imidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
CID 23729788
N-[2-(dimethylamino)ethyl]-4-[[4-[(4-formamido-1-methylpyrrole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxamide
CID 102047568
N-[1-methyl-5-[2-(4-methylmorpholin-4-ium-4-yl)ethylcarbamoyl]pyrrol-3-yl]isoquinoline-3-carboxamide
CID 23518726
N-[4-[[3-[[3-[[2-[[5-[[5-[[3-[[2-[[5-[[4-[[2-[[5-[[3-[[2-[[2-[[2-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]phenyl]-N'-hydroxyoctanediamide
CID 46196426

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The IUPAC name of 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) is N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is COCCN(CCNC(=O)c1nc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC.
What is the InChIKey of N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
The InChIKey is CKKBSSIIAACFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N9O6/c1-43-22-28(40-34(47)29-19-25-7-5-6-8-26(25)21-38-29)20-30(43)35(48)39-27-11-9-24(10-12-27)33(46)42-31-23-44(2)32(41-31)36(49)37-13-14-45(15-17-50-3)16-18-51-4/h5-12,19-23H,13-18H2,1-4H3,(H,37,49)(H,39,48)(H,40,47)(H,42,46).
What are the key properties of N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?
N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 695.78 g/mol, XLogP of 3.39, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[[2-[2-[bis(2-methoxyethyl)amino]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10009905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).