3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C22H22N6 — CID 133341797

IUPAC3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCC(Cc3cnn(C)c3)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H22N6/c1-15-9-21(27-8-7-16(14-27)10-17-12-24-26(2)13-17)28-20-6-4-3-5-19(20)25-22(28)18(15)11-23/h3-6,9,12-13,16H,7-8,10,14H2,1-2H3
InChIKeyLFUQCEWLCGBKOW-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.47
Rot. Bonds3

About 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 133341797) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID133341797
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2CCC(Cc3cnn(C)c3)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C22H22N6/c1-15-9-21(27-8-7-16(14-27)10-17-12-24-26(2)13-17)28-20-6-4-3-5-19(20)25-22(28)18(15)11-23/h3-6,9,12-13,16H,7-8,10,14H2,1-2H3
InChIKeyLFUQCEWLCGBKOW-UHFFFAOYSA-N
XLogP3.47
TPSA62.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133331927
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726811
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-methylpiperidine-4-carboxamide
CID 24632833
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133474956
1-[1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidin-4-yl]-3-phenylurea
CID 60570202
3-methyl-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986224
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133276369
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-ethylazetidine-3-carboxamide
CID 99814095
2-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 133341927
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 78898536
3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592248

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 133341797) is 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2CCC(Cc3cnn(C)c3)C2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is LFUQCEWLCGBKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-15-9-21(27-8-7-16(14-27)10-17-12-24-26(2)13-17)28-20-6-4-3-5-19(20)25-22(28)18(15)11-23/h3-6,9,12-13,16H,7-8,10,14H2,1-2H3.
What are the key properties of 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 133341797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).