3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

C25H33N5O — CID 5108563

IUPAC3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H33N5O/c1-18(2)9-10-20-19(3)21(17-26)25-28-22-7-4-5-8-23(22)30(25)24(20)27-11-6-12-29-13-15-31-16-14-29/h4-5,7-8,18,27H,6,9-16H2,1-3H3
InChIKeyURILDKZRWDEKEE-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.39
Rot. Bonds8

About 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 5108563) has the molecular formula C25H33N5O and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID5108563
Molecular FormulaC25H33N5O
Molecular Weight419.57 g/mol
Exact Mass419.27
IUPAC Name3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1c(CCC(C)C)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C25H33N5O/c1-18(2)9-10-20-19(3)21(17-26)25-28-22-7-4-5-8-23(22)30(25)24(20)27-11-6-12-29-13-15-31-16-14-29/h4-5,7-8,18,27H,6,9-16H2,1-3H3
InChIKeyURILDKZRWDEKEE-UHFFFAOYSA-N
XLogP4.39
TPSA65.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 5108563) is 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1c(CCC(C)C)c(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is URILDKZRWDEKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O/c1-18(2)9-10-20-19(3)21(17-26)25-28-22-7-4-5-8-23(22)30(25)24(20)27-11-6-12-29-13-15-31-16-14-29/h4-5,7-8,18,27H,6,9-16H2,1-3H3.
What are the key properties of 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 419.57 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylbutyl)-1-(3-morpholin-4-ylpropylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 5108563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).