3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid

C72H58N14O11 — CID 159726232

IUPAC3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cnc2ccc(C(=O)O)cc21.CN1CCN(C(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1.O=C(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C28H24N6O2.C23H14N4O3.C13H14N2O4.C8H6N2O2/c1-33-10-12-34(13-11-33)28(36)19-6-7-23-25(15-19)32-27(31-23)26(35)18-8-9-30-24(14-18)22-17-29-16-20-4-2-3-5-21(20)22;28-21(22-26-18-6-5-14(23(29)30)10-20(18)27-22)13-7-8-25-19(9-13)17-12-24-11-15-3-1-2-4-16(15)17;1-13(2,3)19-12(18)15-7-14-9-5-4-8(11(16)17)6-10(9)15;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h2-9,14-17H,10-13H2,1H3,(H,31,32);1-12H,(H,26,27)(H,29,30);4-7H,1-3H3,(H,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyNARAPNUTGCJFOO-UHFFFAOYSA-N
MW1295.34 g/mol
LogP11.67
Rot. Bonds10

About 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid

3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid (PubChem CID 159726232) has the molecular formula C72H58N14O11 and a molecular weight of 1295.34 g/mol. Its IUPAC name is 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid
PubChem CID159726232
Molecular FormulaC72H58N14O11
Molecular Weight1295.34 g/mol
Exact Mass1294.44
IUPAC Name3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)n1cnc2ccc(C(=O)O)cc21.CN1CCN(C(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1.O=C(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C28H24N6O2.C23H14N4O3.C13H14N2O4.C8H6N2O2/c1-33-10-12-34(13-11-33)28(36)19-6-7-23-25(15-19)32-27(31-23)26(35)18-8-9-30-24(14-18)22-17-29-16-20-4-2-3-5-21(20)22;28-21(22-26-18-6-5-14(23(29)30)10-20(18)27-22)13-7-8-25-19(9-13)17-12-24-11-15-3-1-2-4-16(15)17;1-13(2,3)19-12(18)15-7-14-9-5-4-8(11(16)17)6-10(9)15;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h2-9,14-17H,10-13H2,1H3,(H,31,32);1-12H,(H,26,27)(H,29,30);4-7H,1-3H3,(H,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyNARAPNUTGCJFOO-UHFFFAOYSA-N
XLogP11.67
TPSA351.31 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001295.34
LogP ≤ 511.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

3H-benzimidazole-5-carboxylic acid;1-(3H-benzimidazol-5-yl)-2-(1-methylpiperidin-4-yl)ethanone;tert-butyl 5-[2-(1-methylpiperidin-4-yl)acetyl]benzimidazole-1-carboxylate;tert-butyl 6-[2-(1-methylpiperidin-4-yl)acetyl]benzimidazole-1-carboxylate;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 161372580
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
[2-(4-methylpiperazine-1-carbonyl)-3H-benzimidazol-5-yl]-phenylmethanone
CID 10360375
1-[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38453817
[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 67293112
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60712264
ethane;(2-methyl-3H-benzimidazol-5-yl)-(4-methylpiperazin-1-yl)methanone
CID 144710536
3H-benzimidazol-5-yl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544139
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108546406
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108547374
1-(3H-benzimidazole-5-carbonyl)piperidin-4-one
CID 110483748
tert-butyl 4-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazole-5-carbonyl]piperazine-1-carboxylate
CID 118516021

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid (CID 159726232) is 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid is CC(C)(C)OC(=O)n1cnc2ccc(C(=O)O)cc21.CN1CCN(C(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1.O=C(O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid?
The InChIKey is NARAPNUTGCJFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O2.C23H14N4O3.C13H14N2O4.C8H6N2O2/c1-33-10-12-34(13-11-33)28(36)19-6-7-23-25(15-19)32-27(31-23)26(35)18-8-9-30-24(14-18)22-17-29-16-20-4-2-3-5-21(20)22;28-21(22-26-18-6-5-14(23(29)30)10-20(18)27-22)13-7-8-25-19(9-13)17-12-24-11-15-3-1-2-4-16(15)17;1-13(2,3)19-12(18)15-7-14-9-5-4-8(11(16)17)6-10(9)15;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h2-9,14-17H,10-13H2,1H3,(H,31,32);1-12H,(H,26,27)(H,29,30);4-7H,1-3H3,(H,16,17);1-4H,(H,9,10)(H,11,12).
What are the key properties of 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid?
3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid has a molecular weight of 1295.34 g/mol, XLogP of 11.67, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;(2-isoquinolin-4-yl-4-pyridinyl)-[6-(4-methylpiperazine-1-carbonyl)-1H-benzimidazol-2-yl]methanone;3-[(2-methylpropan-2-yl)oxycarbonyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 159726232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).