1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C26H27N5O2 — CID 17436066

IUPAC1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(OC)c(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1
InChIInChI=1S/C26H27N5O2/c1-18-14-25(31-23-7-5-4-6-22(23)28-26(31)21(18)16-27)30-12-10-29(11-13-30)17-19-15-20(32-2)8-9-24(19)33-3/h4-9,14-15H,10-13,17H2,1-3H3
InChIKeyBVZHIYGJYOYQEP-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.01
Rot. Bonds5

About 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 17436066) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID17436066
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(OC)c(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1
InChIInChI=1S/C26H27N5O2/c1-18-14-25(31-23-7-5-4-6-22(23)28-26(31)21(18)16-27)30-12-10-29(11-13-30)17-19-15-20(32-2)8-9-24(19)33-3/h4-9,14-15H,10-13,17H2,1-3H3
InChIKeyBVZHIYGJYOYQEP-UHFFFAOYSA-N
XLogP4.01
TPSA66.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3697368
1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133362459
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133276330
3-methyl-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986224
1-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-2-[(2-chlorophenyl)methyl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259267
N-tert-butyl-2-[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperazin-1-yl]acetamide
CID 24632807
2-[(4-chlorophenyl)methyl]-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 23828644
2-[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 133417256
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 7487982
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726811
1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133331927

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 17436066) is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(OC)c(CN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is BVZHIYGJYOYQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-18-14-25(31-23-7-5-4-6-22(23)28-26(31)21(18)16-27)30-12-10-29(11-13-30)17-19-15-20(32-2)8-9-24(19)33-3/h4-9,14-15H,10-13,17H2,1-3H3.
What are the key properties of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 441.54 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 17436066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).