3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile

C21H23N4+ — CID 4746887

IUPAC3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
SMILESC=CCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1N1CCCCC1
InChIInChI=1S/C21H22N4/c1-3-9-16-15(2)17(14-22)20-23-18-10-5-6-11-19(18)25(20)21(16)24-12-7-4-8-13-24/h3,5-6,10-11H,1,4,7-9,12-13H2,2H3/p+1
InChIKeySFHHOLQUSYZSQG-UHFFFAOYSA-O
MW331.44 g/mol
LogP3.81
Rot. Bonds3

About 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile

3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile (PubChem CID 4746887) has the molecular formula C21H23N4+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
PubChem CID4746887
Molecular FormulaC21H23N4+
Molecular Weight331.44 g/mol
Exact Mass331.19
IUPAC Name3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile
SMILESC=CCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1N1CCCCC1
InChIInChI=1S/C21H22N4/c1-3-9-16-15(2)17(14-22)20-23-18-10-5-6-11-19(18)25(20)21(16)24-12-7-4-8-13-24/h3,5-6,10-11H,1,4,7-9,12-13H2,2H3/p+1
InChIKeySFHHOLQUSYZSQG-UHFFFAOYSA-O
XLogP3.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The IUPAC name of 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile (CID 4746887) is 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The canonical SMILES for 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile is C=CCc1c(C)c(C#N)c2[nH]c3ccccc3[n+]2c1N1CCCCC1.
What is the InChIKey of 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
The InChIKey is SFHHOLQUSYZSQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22N4/c1-3-9-16-15(2)17(14-22)20-23-18-10-5-6-11-19(18)25(20)21(16)24-12-7-4-8-13-24/h3,5-6,10-11H,1,4,7-9,12-13H2,2H3/p+1.
What are the key properties of 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile?
3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile has a molecular weight of 331.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-1-yl-2-prop-2-enyl-5H-pyrido[1,2-a]benzimidazol-10-ium-4-carbonitrile is sourced from PubChem (CID 4746887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).