3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

C20H20N4 — CID 935761

IUPAC3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESC=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1
InChIInChI=1S/C20H20N4/c1-3-8-15-14(2)16(13-21)19-22-17-9-4-5-10-18(17)24(19)20(15)23-11-6-7-12-23/h3-5,9-10H,1,6-8,11-12H2,2H3
InChIKeyPRNOSFJOXHACBB-UHFFFAOYSA-N
MW316.41 g/mol
LogP4.00
Rot. Bonds3

About 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 935761) has the molecular formula C20H20N4 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID935761
Molecular FormulaC20H20N4
Molecular Weight316.41 g/mol
Exact Mass316.17
IUPAC Name3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESC=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1
InChIInChI=1S/C20H20N4/c1-3-8-15-14(2)16(13-21)19-22-17-9-4-5-10-18(17)24(19)20(15)23-11-6-7-12-23/h3-5,9-10H,1,6-8,11-12H2,2H3
InChIKeyPRNOSFJOXHACBB-UHFFFAOYSA-N
XLogP4.00
TPSA44.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 935761) is 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1.
What is the InChIKey of 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is PRNOSFJOXHACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4/c1-3-8-15-14(2)16(13-21)19-22-17-9-4-5-10-18(17)24(19)20(15)23-11-6-7-12-23/h3-5,9-10H,1,6-8,11-12H2,2H3.
What are the key properties of 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 316.41 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enyl-1-pyrrolidin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 935761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).