2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide

C52H40N10O5 — CID 157172896

IUPAC2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1
InChIInChI=1S/C29H26N6O2.C23H14N4O3/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;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/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,32,37)(H,33,34);1-12H,(H,26,27)(H,29,30)
InChIKeyANRFVQJNPUQBNQ-UHFFFAOYSA-N
MW884.96 g/mol
LogP8.33
Rot. Bonds9

About 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide

2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 157172896) has the molecular formula C52H40N10O5 and a molecular weight of 884.96 g/mol. Its IUPAC name is 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
PubChem CID157172896
Molecular FormulaC52H40N10O5
Molecular Weight884.96 g/mol
Exact Mass884.32
IUPAC Name2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
SMILESCN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1
InChIInChI=1S/C29H26N6O2.C23H14N4O3/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;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/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,32,37)(H,33,34);1-12H,(H,26,27)(H,29,30)
InChIKeyANRFVQJNPUQBNQ-UHFFFAOYSA-N
XLogP8.33
TPSA212.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.96
LogP ≤ 58.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 127031842
2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide
CID 49784845
3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044753
3-hydroxy-2-(3-methylphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044841
5-hydroxy-2-[2-oxo-4-[[(2S)-1-(2,3,5,6-tetrafluorophenyl)propan-2-yl]amino]piperidin-3-yl]-6-pyridin-3-yl-3,5-dihydropyrrolo[3,4-f]benzimidazol-7-one
CID 86767253
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-2-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 90768963
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-4-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91470786
methyl N-[6-[1-hydroxy-3-oxo-2-(pyridin-3-ylmethyl)isoindol-1-yl]-1H-benzimidazol-2-yl]carbamate
CID 91509903
3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid
CID 127033027
methyl 1-[5-[3-[[2-[3-(dimethylamino)propyl]-3H-benzimidazole-5-carbonyl]amino]phenyl]-2-pyridinyl]-2-methylbenzimidazole-5-carboxylate
CID 137632770
2-[4-[2-imidazol-1-yl-5-[[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]methyl]phenyl]phenyl]quinoline-4-carboxylic acid
CID 168291010

Frequently Asked Questions

What is the IUPAC name of 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide (CID 157172896) is 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide is CN1CCC(NC(=O)c2ccc3nc(C(=O)c4ccnc(-c5cncc6ccccc56)c4)[nH]c3c2)CC1.O=C(O)c1ccc2nc(C(=O)c3ccnc(-c4cncc5ccccc45)c3)[nH]c2c1.
What is the InChIKey of 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is ANRFVQJNPUQBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2.C23H14N4O3/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;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/h2-8,11,14-17,21H,9-10,12-13H2,1H3,(H,32,37)(H,33,34);1-12H,(H,26,27)(H,29,30).
What are the key properties of 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide?
2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 884.96 g/mol, XLogP of 8.33, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-3H-benzimidazole-5-carboxylic acid;2-(2-isoquinolin-4-ylpyridine-4-carbonyl)-N-(1-methylpiperidin-4-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 157172896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).