1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile

C26H28N5+ — CID 4747775

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(N2CC[NH+](Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H27N5/c1-2-8-21-17-25(30-15-13-29(14-16-30)19-20-9-4-3-5-10-20)31-24-12-7-6-11-23(24)28-26(31)22(21)18-27/h3-7,9-12,17H,2,8,13-16,19H2,1H3/p+1
InChIKeyXAXBFNYJBZSENV-UHFFFAOYSA-O
MW410.55 g/mol
LogP3.22
Rot. Bonds5

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

1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 4747775) has the molecular formula C26H28N5+ and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID4747775
Molecular FormulaC26H28N5+
Molecular Weight410.55 g/mol
Exact Mass410.23
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCCc1cc(N2CC[NH+](Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C26H27N5/c1-2-8-21-17-25(30-15-13-29(14-16-30)19-20-9-4-3-5-10-20)31-24-12-7-6-11-23(24)28-26(31)22(21)18-27/h3-7,9-12,17H,2,8,13-16,19H2,1H3/p+1
InChIKeyXAXBFNYJBZSENV-UHFFFAOYSA-O
XLogP3.22
TPSA48.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

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Related Compounds

16-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 4747564
methyl 1-(4-cyano-3-ethylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 167975128
1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3274860
2-(4-cyano-3-propylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetate
CID 6984555
1-(cyclohexylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 855046
1-(3,4-dichloroanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259176
1-(4-butylanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3738495
1-(3-morpholin-4-ylpropylamino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3157185
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-(4-bromoanilino)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3298534
1-[[(2R)-oxolan-2-yl]methylamino]-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 830181
3-methyl-1-(4-phenylpiperazin-1-yl)-2-propylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3803898

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 4747775) is 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is CCCc1cc(N2CC[NH+](Cc3ccccc3)CC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XAXBFNYJBZSENV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N5/c1-2-8-21-17-25(30-15-13-29(14-16-30)19-20-9-4-3-5-10-20)31-24-12-7-6-11-23(24)28-26(31)22(21)18-27/h3-7,9-12,17H,2,8,13-16,19H2,1H3/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 410.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-3-propylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 4747775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).