1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

C33H33N5 — CID 4663469

IUPAC1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H33N5/c1-3-12-27-24(2)28(23-34)32-35-29-17-10-11-18-30(29)38(32)33(27)37-21-19-36(20-22-37)31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-18,31H,3,12,19-22H2,1-2H3
InChIKeyCFKZLBGBQIUSQI-UHFFFAOYSA-N
MW499.66 g/mol
LogP6.53
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4663469) has the molecular formula C33H33N5 and a molecular weight of 499.66 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4663469
Molecular FormulaC33H33N5
Molecular Weight499.66 g/mol
Exact Mass499.27
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H33N5/c1-3-12-27-24(2)28(23-34)32-35-29-17-10-11-18-30(29)38(32)33(27)37-21-19-36(20-22-37)31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-18,31H,3,12,19-22H2,1-2H3
InChIKeyCFKZLBGBQIUSQI-UHFFFAOYSA-N
XLogP6.53
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898
1-[4-[(S)-(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(2-cyanoethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 94371575
2-benzyl-3-methyl-1-[4-(2-phenylethyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259144
1-(4-acetylpiperazin-1-yl)-2-(2-hydroxyethyl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274912
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4679534
2-benzyl-1-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3575490
2-ethyl-3-methyl-1-(4-methylpiperazin-4-ium-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3588711
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 935761
2-[(4-chlorophenyl)methyl]-3-methyl-1-(4-phenylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259157
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
2-ethyl-3-methyl-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 4747505
1-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3981752

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4663469) is 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is CFKZLBGBQIUSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5/c1-3-12-27-24(2)28(23-34)32-35-29-17-10-11-18-30(29)38(32)33(27)37-21-19-36(20-22-37)31(25-13-6-4-7-14-25)26-15-8-5-9-16-26/h4-11,13-18,31H,3,12,19-22H2,1-2H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 499.66 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-3-methyl-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4663469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).