4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile

C31H35N5O — CID 66548500

IUPAC4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C2CCC2)c(-c2nc3c([nH]2)CN(C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C31H35N5O/c1-20-16-26(24-4-3-5-24)27(30-33-28-12-13-35(2)19-29(28)34-30)17-25(20)31(37)36-14-10-23(11-15-36)22-8-6-21(18-32)7-9-22/h6-9,16-17,23-24H,3-5,10-15,19H2,1-2H3,(H,33,34)
InChIKeyFLLQCMLYQSIRHF-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.53
Rot. Bonds4

About 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile

4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile (PubChem CID 66548500) has the molecular formula C31H35N5O and a molecular weight of 493.66 g/mol. Its IUPAC name is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
PubChem CID66548500
Molecular FormulaC31H35N5O
Molecular Weight493.66 g/mol
Exact Mass493.28
IUPAC Name4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile
SMILESCc1cc(C2CCC2)c(-c2nc3c([nH]2)CN(C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C31H35N5O/c1-20-16-26(24-4-3-5-24)27(30-33-28-12-13-35(2)19-29(28)34-30)17-25(20)31(37)36-14-10-23(11-15-36)22-8-6-21(18-32)7-9-22/h6-9,16-17,23-24H,3-5,10-15,19H2,1-2H3,(H,33,34)
InChIKeyFLLQCMLYQSIRHF-UHFFFAOYSA-N
XLogP5.53
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile (CID 66548500) is 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile is Cc1cc(C2CCC2)c(-c2nc3c([nH]2)CN(C)CC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
The InChIKey is FLLQCMLYQSIRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5O/c1-20-16-26(24-4-3-5-24)27(30-33-28-12-13-35(2)19-29(28)34-30)17-25(20)31(37)36-14-10-23(11-15-36)22-8-6-21(18-32)7-9-22/h6-9,16-17,23-24H,3-5,10-15,19H2,1-2H3,(H,33,34).
What are the key properties of 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile?
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile has a molecular weight of 493.66 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl)benzoyl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 66548500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).