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

C26H26ClN5 — CID 986265

IUPAC1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C26H26ClN5/c1-3-20-18(2)21(16-28)25-29-23-10-6-7-11-24(23)32(25)26(20)31-14-12-30(13-15-31)17-19-8-4-5-9-22(19)27/h4-11H,3,12-15,17H2,1-2H3
InChIKeyZTIULDVWBODZKW-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.21
Rot. Bonds4

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

1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 986265) has the molecular formula C26H26ClN5 and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID986265
Molecular FormulaC26H26ClN5
Molecular Weight443.98 g/mol
Exact Mass443.19
IUPAC Name1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C26H26ClN5/c1-3-20-18(2)21(16-28)25-29-23-10-6-7-11-24(23)32(25)26(20)31-14-12-30(13-15-31)17-19-8-4-5-9-22(19)27/h4-11H,3,12-15,17H2,1-2H3
InChIKeyZTIULDVWBODZKW-UHFFFAOYSA-N
XLogP5.21
TPSA47.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 986265) is 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ZTIULDVWBODZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5/c1-3-20-18(2)21(16-28)25-29-23-10-6-7-11-24(23)32(25)26(20)31-14-12-30(13-15-31)17-19-8-4-5-9-22(19)27/h4-11H,3,12-15,17H2,1-2H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 443.98 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 986265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).