3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C22H22N6 — CID 71275135

IUPAC3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C2CNC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1
InChIInChI=1S/C22H22N6/c1-14-20(16-12-25-13-16)17(11-24)21-26-18-4-2-3-5-19(18)28(21)22(14)27-8-6-15(10-23)7-9-27/h2-5,15-16,25H,6-9,12-13H2,1H3
InChIKeyUPMVQTGHEFSYBC-UHFFFAOYSA-N
MW370.46 g/mol
LogP3.09
Rot. Bonds2

About 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 71275135) has the molecular formula C22H22N6 and a molecular weight of 370.46 g/mol. Its IUPAC name is 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID71275135
Molecular FormulaC22H22N6
Molecular Weight370.46 g/mol
Exact Mass370.19
IUPAC Name3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(C2CNC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1
InChIInChI=1S/C22H22N6/c1-14-20(16-12-25-13-16)17(11-24)21-26-18-4-2-3-5-19(18)28(21)22(14)27-8-6-15(10-23)7-9-27/h2-5,15-16,25H,6-9,12-13H2,1H3
InChIKeyUPMVQTGHEFSYBC-UHFFFAOYSA-N
XLogP3.09
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-cyanopiperidin-1-yl)-2-methyl-3-(thian-4-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71275043
1-(4-cyano-2-methyl-3-piperidin-4-ylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxamide
CID 71274989
1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide;hydrochloride
CID 158631686
1-[4-cyano-2-methyl-3-(oxolan-3-yl)pyrido[1,2-a]benzimidazol-1-yl]piperidine-4-carboxamide
CID 71275008
3-methyl-1-piperazin-1-yl-2-propan-2-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 71274889
12-methoxy-16-piperazin-1-yl-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274898
2-methyl-1,3-dimorpholin-4-ylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162159213
ethyl 1-[4-cyano-2-methyl-3-(oxan-4-yl)pyrido[1,2-a]benzimidazol-1-yl]azepane-4-carboxylate;hydrochloride
CID 162338755
2-benzyl-1-(4-fluoropiperidin-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile;hydrochloride
CID 162318362
16-piperazin-1-yl-13-oxa-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 71274908
10-piperazin-1-yl-11,18-diazatetracyclo[9.7.0.03,9.012,17]octadeca-1(18),2,9,12,14,16-hexaene-2-carbonitrile
CID 71274897
ethyl 1-(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperidine-4-carboxylate
CID 3747471

Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 71275135) is 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(C2CNC2)c(C#N)c2nc3ccccc3n2c1N1CCC(C#N)CC1.
What is the InChIKey of 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is UPMVQTGHEFSYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6/c1-14-20(16-12-25-13-16)17(11-24)21-26-18-4-2-3-5-19(18)28(21)22(14)27-8-6-15(10-23)7-9-27/h2-5,15-16,25H,6-9,12-13H2,1H3.
What are the key properties of 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 370.46 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-yl)-1-(4-cyanopiperidin-1-yl)-2-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 71275135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).