1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

C25H23N7O2 — CID 58026680

IUPAC1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCCCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2ccccc12
InChIInChI=1S/C25H23N7O2/c1-2-3-10-18-16-8-5-4-7-15(16)14-20(28-18)23(34)32-25-29-19-11-6-9-17(21(19)30-25)22(33)31-24-26-12-13-27-24/h4-9,11-14H,2-3,10H2,1H3,(H2,26,27,31,33)(H2,29,30,32,34)
InChIKeyKXCGJCQQPAFOAN-UHFFFAOYSA-N
MW453.51 g/mol
LogP4.68
Rot. Bonds7

About 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide

1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (PubChem CID 58026680) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
PubChem CID58026680
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
SMILESCCCCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2ccccc12
InChIInChI=1S/C25H23N7O2/c1-2-3-10-18-16-8-5-4-7-15(16)14-20(28-18)23(34)32-25-29-19-11-6-9-17(21(19)30-25)22(33)31-24-26-12-13-27-24/h4-9,11-14H,2-3,10H2,1H3,(H2,26,27,31,33)(H2,29,30,32,34)
InChIKeyKXCGJCQQPAFOAN-UHFFFAOYSA-N
XLogP4.68
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-1-methyl-7-(trifluoromethoxy)isoquinoline-3-carboxamide
CID 58026488
N-(1H-imidazol-2-yl)-2-(isoquinolin-3-ylamino)-1H-benzimidazole-4-carboxamide
CID 11857394
2-[(3-fluorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858322
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
N-(1H-imidazol-2-yl)-2-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 67891546
2-[(1,5-dimethylindole-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58026542
2-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58724408
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-7,8-dihydrocinnoline-3-carboxamide
CID 163436899
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenyl-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026405
N-(1H-imidazol-2-yl)-2-[[6-[2-[4-(methylamino)phenyl]ethynyl]pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 143293986
N-[4-(1H-imidazol-2-ylcarbamoyl)-6-phenylmethoxy-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide
CID 58026502

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The IUPAC name of 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide (CID 58026680) is 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is CCCCc1nc(C(=O)Nc2nc3c(C(=O)Nc4ncc[nH]4)cccc3[nH]2)cc2ccccc12.
What is the InChIKey of 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
The InChIKey is KXCGJCQQPAFOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-2-3-10-18-16-8-5-4-7-15(16)14-20(28-18)23(34)32-25-29-19-11-6-9-17(21(19)30-25)22(33)31-24-26-12-13-27-24/h4-9,11-14H,2-3,10H2,1H3,(H2,26,27,31,33)(H2,29,30,32,34).
What are the key properties of 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide?
1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 4.68, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 58026680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).