3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C25H23N5O — CID 60502137

IUPAC3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCc2cccc(CN3CCCC3=O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H23N5O/c1-17-12-23(30-22-9-3-2-8-21(22)28-25(30)20(17)14-26)27-15-18-6-4-7-19(13-18)16-29-11-5-10-24(29)31/h2-4,6-9,12-13,27H,5,10-11,15-16H2,1H3
InChIKeyWRJXDQGLXUBCHR-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.40
Rot. Bonds5

About 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 60502137) has the molecular formula C25H23N5O and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID60502137
Molecular FormulaC25H23N5O
Molecular Weight409.49 g/mol
Exact Mass409.19
IUPAC Name3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(NCc2cccc(CN3CCCC3=O)c2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H23N5O/c1-17-12-23(30-22-9-3-2-8-21(22)28-25(30)20(17)14-26)27-15-18-6-4-7-19(13-18)16-29-11-5-10-24(29)31/h2-4,6-9,12-13,27H,5,10-11,15-16H2,1H3
InChIKeyWRJXDQGLXUBCHR-UHFFFAOYSA-N
XLogP4.40
TPSA73.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 60502137) is 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(NCc2cccc(CN3CCCC3=O)c2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is WRJXDQGLXUBCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O/c1-17-12-23(30-22-9-3-2-8-21(22)28-25(30)20(17)14-26)27-15-18-6-4-7-19(13-18)16-29-11-5-10-24(29)31/h2-4,6-9,12-13,27H,5,10-11,15-16H2,1H3.
What are the key properties of 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 409.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 60502137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).