4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

C57H62N8O4 — CID 159263575

IUPAC4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCOC1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1.Cc1cc(C)c(-c2nc3c([nH]2)CC(O)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H32N4O2.C28H30N4O2/c1-18-14-19(2)25(16-24(18)28-31-26-9-8-23(35-3)15-27(26)32-28)29(34)33-12-10-22(11-13-33)21-6-4-20(17-30)5-7-21;1-17-13-18(2)24(15-23(17)27-30-25-8-7-22(33)14-26(25)31-27)28(34)32-11-9-21(10-12-32)20-5-3-19(16-29)4-6-20/h4-7,14,16,22-23H,8-13,15H2,1-3H3,(H,31,32);3-6,13,15,21-22,33H,7-12,14H2,1-2H3,(H,30,31)
InChIKeyKWUUVJPRCMTBJI-UHFFFAOYSA-N
MW923.17 g/mol
LogP9.52
Rot. Bonds7

About 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 159263575) has the molecular formula C57H62N8O4 and a molecular weight of 923.17 g/mol. Its IUPAC name is 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID159263575
Molecular FormulaC57H62N8O4
Molecular Weight923.17 g/mol
Exact Mass922.49
IUPAC Name4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCOC1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1.Cc1cc(C)c(-c2nc3c([nH]2)CC(O)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H32N4O2.C28H30N4O2/c1-18-14-19(2)25(16-24(18)28-31-26-9-8-23(35-3)15-27(26)32-28)29(34)33-12-10-22(11-13-33)21-6-4-20(17-30)5-7-21;1-17-13-18(2)24(15-23(17)27-30-25-8-7-22(33)14-26(25)31-27)28(34)32-11-9-21(10-12-32)20-5-3-19(16-29)4-6-20/h4-7,14,16,22-23H,8-13,15H2,1-3H3,(H,31,32);3-6,13,15,21-22,33H,7-12,14H2,1-2H3,(H,30,31)
InChIKeyKWUUVJPRCMTBJI-UHFFFAOYSA-N
XLogP9.52
TPSA175.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.17
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile with MolForge

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Related Compounds

tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 157234896
tert-butyl 2-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;deuterioethane;4-[1-[2,4-dimethyl-5-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 158088366
5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(7,7-dimethyl-4,6-dihydro-3H-pyrano[3,4-d]imidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158297549
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
4-[1-[5-(7,7-dimethyl-5-propan-2-yl-4,6-dihydro-3H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(7,7-dimethyl-3,4,5,6-tetrahydroimidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;propan-2-one
CID 159660693
4-[1-[3-[4-(methoxymethyl)-5-methyl-1H-imidazol-2-yl]-4-methylbenzoyl]piperidin-4-yl]benzonitrile
CID 123151073
chloromethane;5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoic acid;4-[1-[5-(2,5-dimethyl-1H-imidazol-4-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 158946453
4-[1-[4-(3-methoxypyrrolidin-1-yl)-2-methyl-5-(3-methyl-2,3-dihydro-1H-1,2,4-triazol-5-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 138717625
4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-[4-methyl-3-(6-pyrrolidin-1-yl-1H-benzimidazol-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 121277579

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (CID 159263575) is 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is COC1CCc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2C1.Cc1cc(C)c(-c2nc3c([nH]2)CC(O)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is KWUUVJPRCMTBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2.C28H30N4O2/c1-18-14-19(2)25(16-24(18)28-31-26-9-8-23(35-3)15-27(26)32-28)29(34)33-12-10-22(11-13-33)21-6-4-20(17-30)5-7-21;1-17-13-18(2)24(15-23(17)27-30-25-8-7-22(33)14-26(25)31-27)28(34)32-11-9-21(10-12-32)20-5-3-19(16-29)4-6-20/h4-7,14,16,22-23H,8-13,15H2,1-3H3,(H,31,32);3-6,13,15,21-22,33H,7-12,14H2,1-2H3,(H,30,31).
What are the key properties of 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 923.17 g/mol, XLogP of 9.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(6-hydroxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile;4-[1-[5-(6-methoxy-4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 159263575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).