1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C29H33N5O3 — CID 3697368

IUPAC1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(OC)c(CN(CCCN2CCOCC2)c2cc(C)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C29H33N5O3/c1-21-17-28(34-26-8-5-4-7-25(26)31-29(34)24(21)19-30)33(12-6-11-32-13-15-37-16-14-32)20-22-18-23(35-2)9-10-27(22)36-3/h4-5,7-10,17-18H,6,11-16,20H2,1-3H3
InChIKeySABQYRYHVVRARE-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.41
Rot. Bonds9

About 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3697368) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3697368
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1ccc(OC)c(CN(CCCN2CCOCC2)c2cc(C)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C29H33N5O3/c1-21-17-28(34-26-8-5-4-7-25(26)31-29(34)24(21)19-30)33(12-6-11-32-13-15-37-16-14-32)20-22-18-23(35-2)9-10-27(22)36-3/h4-5,7-10,17-18H,6,11-16,20H2,1-3H3
InChIKeySABQYRYHVVRARE-UHFFFAOYSA-N
XLogP4.41
TPSA75.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3697368) is 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1ccc(OC)c(CN(CCCN2CCOCC2)c2cc(C)c(C#N)c3nc4ccccc4n23)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is SABQYRYHVVRARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-21-17-28(34-26-8-5-4-7-25(26)31-29(34)24(21)19-30)33(12-6-11-32-13-15-37-16-14-32)20-22-18-23(35-2)9-10-27(22)36-3/h4-5,7-10,17-18H,6,11-16,20H2,1-3H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 499.62 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)methyl-(3-morpholin-4-ylpropyl)amino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3697368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).