[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid

C29H28N4O4 — CID 67044550

IUPAC[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid
SMILESO=C(O)N(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C29H28N4O4/c34-26-22-13-7-8-14-23(22)29(37,32(26)18-19-9-3-1-4-10-19)20-15-16-24-25(17-20)31-27(30-24)33(28(35)36)21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,37H,2,5-6,11-12,18H2,(H,30,31)(H,35,36)
InChIKeyZHSFYBYLSIUXKT-UHFFFAOYSA-N
MW496.57 g/mol
LogP5.23
Rot. Bonds5

About [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid

[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid (PubChem CID 67044550) has the molecular formula C29H28N4O4 and a molecular weight of 496.57 g/mol. Its IUPAC name is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid.

Molecular Properties

Compound Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid
PubChem CID67044550
Molecular FormulaC29H28N4O4
Molecular Weight496.57 g/mol
Exact Mass496.21
IUPAC Name[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid
SMILESO=C(O)N(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)C1CCCCC1
InChIInChI=1S/C29H28N4O4/c34-26-22-13-7-8-14-23(22)29(37,32(26)18-19-9-3-1-4-10-19)20-15-16-24-25(17-20)31-27(30-24)33(28(35)36)21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,37H,2,5-6,11-12,18H2,(H,30,31)(H,35,36)
InChIKeyZHSFYBYLSIUXKT-UHFFFAOYSA-N
XLogP5.23
TPSA109.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.57
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bms-908662
CID 56931136
2-(Benzoylamino)-1-(3-phenylpropyl)-1H-benzimidazole-5-carboxylic acid
CID 73755260
US11028054, Example 46
CID 146525317
2-[2-(1H-benzimidazol-2-yl)-6-methylphenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603299
2-[2-(1H-benzimidazol-2-yl)-6-fluorophenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603359
2-[(4-Propan-2-Ylphenyl)amino]-1-[(1~{s},5~{s})-3,3,5-Trimethylcyclohexyl]benzimidazole-5-Carboxylic Acid
CID 118311107
2-[2-[2-[[4-(1H-benzimidazol-2-ylamino)cyclohexyl]methylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetic acid
CID 9914031
4'-[[2-n-Propyl-6-(1-methylbenzimidazol-2-yl)-benzimidazol-1-yl]methyl]biphenyl-2-carboxylic acid
CID 10051708
2-[[3-[(1-Isopentylbenzimidazol-2-yl)methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956475
2-[[3-[[1-(2-Dimethylaminoethyl)benzimidazol-2-yl]methyl]-2-oxo-benzimidazol-1-yl]methyl]benzoic acid
CID 15956503
1'-(5,6-dimethyl-1H-benzimidazol-2-yl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 20587799
methyl 2-(3-oxo-3H-spiro[isobenzofuran-1,4''-piperidine]-1''-yl)-1H-benzo[d]imidazole-5-carboxylate
CID 20587808

Frequently Asked Questions

What is the IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid?
The IUPAC name of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid (CID 67044550) is [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid.
What is the SMILES notation for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid?
The canonical SMILES for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid is O=C(O)N(c1nc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1)C1CCCCC1.
What is the InChIKey of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid?
The InChIKey is ZHSFYBYLSIUXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O4/c34-26-22-13-7-8-14-23(22)29(37,32(26)18-19-9-3-1-4-10-19)20-15-16-24-25(17-20)31-27(30-24)33(28(35)36)21-11-5-2-6-12-21/h1,3-4,7-10,13-17,21,37H,2,5-6,11-12,18H2,(H,30,31)(H,35,36).
What are the key properties of [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid?
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid has a molecular weight of 496.57 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-cyclohexylcarbamic acid is sourced from PubChem (CID 67044550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).