2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid

C36H33N5O4 — CID 135666664

IUPAC2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+
InChIKeyRIRCDXXMYTZTPE-SDYUWQRISA-N
MW599.69 g/mol
LogP7.53
Rot. Bonds8

About 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid

2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid (PubChem CID 135666664) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
PubChem CID135666664
Molecular FormulaC36H33N5O4
Molecular Weight599.69 g/mol
Exact Mass599.25
IUPAC Name2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
SMILESCc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1
InChIInChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+
InChIKeyRIRCDXXMYTZTPE-SDYUWQRISA-N
XLogP7.53
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.69
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid with MolForge

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Related Compounds

CID 135484142
CID 135484142
sodium;hydride;2-hydroxy-5-[[4-[3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid
CID 173235974
1-(cyclopropylmethyl)-2-methylbenzimidazole-5-carboxylic acid
CID 43140453
1-(cyclopentylmethyl)-2-methylbenzimidazole
CID 112728278
2-methyl-3-(oxolan-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 82791400
2-hydroxy-1-[4-[[2-(4-hydroxy-3,5-dimethylphenyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 155533896
methyl 4-[[2-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]acetyl]amino]benzoate;oxalic acid
CID 71780915
2-[1-[2-(2-methylbenzimidazol-1-yl)acetyl]piperidin-4-yl]acetamide
CID 131963219
2-methyl-3-[(2-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 113464060
6-methyl-5-[3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxopropyl]-1,3-diazinane-2,4-dione
CID 75120465
4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]-N-(1-phenylethyl)piperidine-1-carboxamide
CID 19711184
2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543164

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid (CID 135666664) is 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid is Cc1nc2ccccc2n1CC1CCN(C(=O)/C=C(/c2ccccc2)c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)CC1.
What is the InChIKey of 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
The InChIKey is RIRCDXXMYTZTPE-SDYUWQRISA-N. The full InChI is InChI=1S/C36H33N5O4/c1-24-37-32-9-5-6-10-33(32)41(24)23-25-17-19-40(20-18-25)35(43)22-30(26-7-3-2-4-8-26)27-11-13-28(14-12-27)38-39-29-15-16-34(42)31(21-29)36(44)45/h2-16,21-22,25,42H,17-20,23H2,1H3,(H,44,45)/b30-22-,39-38+.
What are the key properties of 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid?
2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid has a molecular weight of 599.69 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[[4-[(Z)-3-[4-[(2-methylbenzimidazol-1-yl)methyl]piperidin-1-yl]-3-oxo-1-phenylprop-1-enyl]phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 135666664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).