(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate

C23H19N7O5 — CID 70942142

IUPAC(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate
SMILESCOc1cc2cnc(OC(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2cc1OC
InChIInChI=1S/C23H19N7O5/c1-33-16-8-12-10-18(26-11-13(12)9-17(16)34-2)35-23(32)30-22-27-15-5-3-4-14(19(15)28-22)20(31)29-21-24-6-7-25-21/h3-11H,1-2H3,(H2,24,25,29,31)(H2,27,28,30,32)
InChIKeyPLLMEPWBOFRKDP-UHFFFAOYSA-N
MW473.45 g/mol
LogP3.71
Rot. Bonds6

About (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate

(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 70942142) has the molecular formula C23H19N7O5 and a molecular weight of 473.45 g/mol. Its IUPAC name is (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate
PubChem CID70942142
Molecular FormulaC23H19N7O5
Molecular Weight473.45 g/mol
Exact Mass473.14
IUPAC Name(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate
SMILESCOc1cc2cnc(OC(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2cc1OC
InChIInChI=1S/C23H19N7O5/c1-33-16-8-12-10-18(26-11-13(12)9-17(16)34-2)35-23(32)30-22-27-15-5-3-4-14(19(15)28-22)20(31)29-21-24-6-7-25-21/h3-11H,1-2H3,(H2,24,25,29,31)(H2,27,28,30,32)
InChIKeyPLLMEPWBOFRKDP-UHFFFAOYSA-N
XLogP3.71
TPSA156.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.45
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6,7-dimethoxynaphthalene-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58724408
2-[(2-chlorobenzoyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 11858230
N-(1H-imidazol-2-yl)-2-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-1H-benzimidazole-4-carboxamide
CID 67891546
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
2-[(3,4-dimethoxybenzoyl)amino]-1H-benzimidazole-4-carboxylic acid
CID 68972066
N-(1H-imidazol-2-yl)-2-[(5-phenylmethoxypyridine-2-carbonyl)amino]-1H-benzimidazole-4-carboxamide
CID 58026672
2-[(1,5-dimethylindole-2-carbonyl)amino]-N-(1H-imidazol-2-yl)-1H-benzimidazole-4-carboxamide
CID 58026542
N-(1H-imidazol-2-yl)-2,3-dimethoxybenzamide
CID 55027603
[2-[(4-phenoxybenzoyl)amino]-1H-benzimidazol-4-yl] N-(1H-imidazol-2-yl)carbamate
CID 89120574
[2-[(6-phenoxypyridine-2-carbonyl)amino]-1H-benzimidazol-4-yl] N-(1H-imidazol-2-yl)carbamate
CID 89120566
N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]-7,8-dihydrocinnoline-3-carboxamide
CID 163436899

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate (CID 70942142) is (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate is COc1cc2cnc(OC(=O)Nc3nc4c(C(=O)Nc5ncc[nH]5)cccc4[nH]3)cc2cc1OC.
What is the InChIKey of (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is PLLMEPWBOFRKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O5/c1-33-16-8-12-10-18(26-11-13(12)9-17(16)34-2)35-23(32)30-22-27-15-5-3-4-14(19(15)28-22)20(31)29-21-24-6-7-25-21/h3-11H,1-2H3,(H2,24,25,29,31)(H2,27,28,30,32).
What are the key properties of (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate?
(6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 473.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxyisoquinolin-3-yl) N-[4-(1H-imidazol-2-ylcarbamoyl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 70942142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).