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

C92H105N17O11 — CID 161372580

IUPAC3H-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
SMILESCN1CCC(CC(=O)c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)CC1.CN1CCC(CC(=O)c2ccc3nc[nH]c3c2)CC1.CN1CCC(CC(=O)c2ccc3ncn(C(=O)OC(C)(C)C)c3c2)CC1.CN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C29H26N6O2.2C20H27N3O3.C15H19N3O.C8H6N2O2/c1-35-12-9-21(10-13-35)32-29(37)19-6-7-24-26(15-19)34-28(33-24)27(36)18-8-11-31-25(14-18)23-17-30-16-20-4-2-3-5-22(20)23;1-20(2,3)26-19(25)23-13-21-16-12-15(5-6-17(16)23)18(24)11-14-7-9-22(4)10-8-14;1-20(2,3)26-19(25)23-13-21-16-6-5-15(12-17(16)23)18(24)11-14-7-9-22(4)10-8-14;1-18-6-4-11(5-7-18)8-15(19)12-2-3-13-14(9-12)17-10-16-13;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,32,37)(H,33,34);2*5-6,12-14H,7-11H2,1-4H3;2-3,9-11H,4-8H2,1H3,(H,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyVQQRVACBDKPXIB-UHFFFAOYSA-N
MW1624.96 g/mol
LogP15.43
Rot. Bonds15

About 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

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 (PubChem CID 161372580) has the molecular formula C92H105N17O11 and a molecular weight of 1624.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3H-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
PubChem CID161372580
Molecular FormulaC92H105N17O11
Molecular Weight1624.96 g/mol
Exact Mass1623.82
IUPAC Name3H-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
SMILESCN1CCC(CC(=O)c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)CC1.CN1CCC(CC(=O)c2ccc3nc[nH]c3c2)CC1.CN1CCC(CC(=O)c2ccc3ncn(C(=O)OC(C)(C)C)c3c2)CC1.CN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C29H26N6O2.2C20H27N3O3.C15H19N3O.C8H6N2O2/c1-35-12-9-21(10-13-35)32-29(37)19-6-7-24-26(15-19)34-28(33-24)27(36)18-8-11-31-25(14-18)23-17-30-16-20-4-2-3-5-22(20)23;1-20(2,3)26-19(25)23-13-21-16-12-15(5-6-17(16)23)18(24)11-14-7-9-22(4)10-8-14;1-20(2,3)26-19(25)23-13-21-16-6-5-15(12-17(16)23)18(24)11-14-7-9-22(4)10-8-14;1-18-6-4-11(5-7-18)8-15(19)12-2-3-13-14(9-12)17-10-16-13;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,32,37)(H,33,34);2*5-6,12-14H,7-11H2,1-4H3;2-3,9-11H,4-8H2,1H3,(H,16,17);1-4H,(H,9,10)(H,11,12)
InChIKeyVQQRVACBDKPXIB-UHFFFAOYSA-N
XLogP15.43
TPSA347.70 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001624.96
LogP ≤ 515.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Analyze 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 with MolForge

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Related Compounds

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
[5-[(3S)-3-aminopyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-(2-isoquinolin-4-yl-4-pyridinyl)methanone
CID 67293112
N-[[3-(3H-benzimidazol-5-yl)phenyl]methyl]-1-cyclohexylmethanamine;tert-butyl 5-[3-[(cyclohexylmethylamino)methyl]phenyl]benzimidazole-1-carboxylate;hydrochloride
CID 159850762
tert-butyl N-[3-[[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]amino]-3-oxopropyl]carbamate
CID 108548264
N-[1-(2-hydroxyethyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 162475306
N-[1-(4-methoxybenzoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 108554460
N-(1,3-dimethylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 18723319
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
N-[1-(propylcarbamoyl)piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 110821957
N-[1-(3H-benzimidazole-5-carbonyl)piperidin-4-yl]-3,3-dimethylbutanamide
CID 110821514
N-cyclopropyl-3-methylbenzimidazole-5-carboxamide
CID 110469101
N-cyclopropyl-1-methylbenzimidazole-5-carboxamide
CID 95967858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC(CC(=O)c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)CC1.CN1CCC(CC(=O)c2ccc3nc[nH]c3c2)CC1.CN1CCC(CC(=O)c2ccc3ncn(C(=O)OC(C)(C)C)c3c2)CC1.CN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 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?
The InChIKey is VQQRVACBDKPXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2.2C20H27N3O3.C15H19N3O.C8H6N2O2/c1-35-12-9-21(10-13-35)32-29(37)19-6-7-24-26(15-19)34-28(33-24)27(36)18-8-11-31-25(14-18)23-17-30-16-20-4-2-3-5-22(20)23;1-20(2,3)26-19(25)23-13-21-16-12-15(5-6-17(16)23)18(24)11-14-7-9-22(4)10-8-14;1-20(2,3)26-19(25)23-13-21-16-6-5-15(12-17(16)23)18(24)11-14-7-9-22(4)10-8-14;1-18-6-4-11(5-7-18)8-15(19)12-2-3-13-14(9-12)17-10-16-13;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,32,37)(H,33,34);2*5-6,12-14H,7-11H2,1-4H3;2-3,9-11H,4-8H2,1H3,(H,16,17);1-4H,(H,9,10)(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 1624.96 g/mol, XLogP of 15.43, 15 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161372580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).