4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

C29H35N5O — CID 139558157

IUPAC4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(C2NC3=C(CCN(C)C3)N2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H35N5O/c1-19-15-20(2)25(16-24(19)28-31-26-18-32(3)12-11-27(26)33(28)4)29(35)34-13-9-23(10-14-34)22-7-5-21(17-30)6-8-22/h5-8,15-16,23,28,31H,9-14,18H2,1-4H3
InChIKeyCMHSOAJGFSPLLE-UHFFFAOYSA-N
MW469.63 g/mol
LogP4.28
Rot. Bonds3

About 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile

4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (PubChem CID 139558157) has the molecular formula C29H35N5O and a molecular weight of 469.63 g/mol. Its IUPAC name is 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
PubChem CID139558157
Molecular FormulaC29H35N5O
Molecular Weight469.63 g/mol
Exact Mass469.28
IUPAC Name4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C)c(C2NC3=C(CCN(C)C3)N2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C29H35N5O/c1-19-15-20(2)25(16-24(19)28-31-26-18-32(3)12-11-27(26)33(28)4)29(35)34-13-9-23(10-14-34)22-7-5-21(17-30)6-8-22/h5-8,15-16,23,28,31H,9-14,18H2,1-4H3
InChIKeyCMHSOAJGFSPLLE-UHFFFAOYSA-N
XLogP4.28
TPSA62.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-cyclobutyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 141349847
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
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-[5-(2-bromoacetyl)-4-cyclobutyl-2-methylbenzoyl]piperidin-4-yl]benzonitrile;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoyl chloride
CID 159745167
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
CID 158788228
2-methylpropyl N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2,4-dimethylphenyl]carbamate
CID 24987425
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
3-amino-4-methylbenzoic acid;4-[1-(3-amino-4-methylbenzoyl)piperidin-4-yl]benzonitrile;4-piperidin-4-ylbenzonitrile;hydrochloride
CID 162219922
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
azete;4-[1-[4-chloro-2-methyl-5-(2,3,4,5-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
CID 134501365

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile (CID 139558157) is 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is Cc1cc(C)c(C2NC3=C(CCN(C)C3)N2C)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is CMHSOAJGFSPLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O/c1-19-15-20(2)25(16-24(19)28-31-26-18-32(3)12-11-27(26)33(28)4)29(35)34-13-9-23(10-14-34)22-7-5-21(17-30)6-8-22/h5-8,15-16,23,28,31H,9-14,18H2,1-4H3.
What are the key properties of 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile?
4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 469.63 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(1,5-dimethyl-3,4,6,7-tetrahydro-2H-imidazo[4,5-c]pyridin-2-yl)-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 139558157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).