3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H22N4O3 — CID 33373322

IUPAC3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(CNc2cc(C)c(C#N)c3nc4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C23H22N4O3/c1-14-9-21(25-13-15-10-19(28-2)22(30-4)20(11-15)29-3)27-18-8-6-5-7-17(18)26-23(27)16(14)12-24/h5-11,25H,13H2,1-4H3
InChIKeyUIGOKSDYZZGSHY-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.31
Rot. Bonds6

About 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 33373322) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID33373322
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC Name3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(CNc2cc(C)c(C#N)c3nc4ccccc4n23)cc(OC)c1OC
InChIInChI=1S/C23H22N4O3/c1-14-9-21(25-13-15-10-19(28-2)22(30-4)20(11-15)29-3)27-18-8-6-5-7-17(18)26-23(27)16(14)12-24/h5-11,25H,13H2,1-4H3
InChIKeyUIGOKSDYZZGSHY-UHFFFAOYSA-N
XLogP4.31
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 33373322) is 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cc(CNc2cc(C)c(C#N)c3nc4ccccc4n23)cc(OC)c1OC.
What is the InChIKey of 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is UIGOKSDYZZGSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-14-9-21(25-13-15-10-19(28-2)22(30-4)20(11-15)29-3)27-18-8-6-5-7-17(18)26-23(27)16(14)12-24/h5-11,25H,13H2,1-4H3.
What are the key properties of 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 402.45 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3,4,5-trimethoxyphenyl)methylamino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 33373322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).