3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

C24H24N4O3S — CID 60590805

IUPAC3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C24H24N4O3S/c1-17-15-23(28-22-8-5-4-7-21(22)26-24(28)20(17)16-25)27(2)13-6-14-31-18-9-11-19(12-10-18)32(3,29)30/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyQMRUOEJKKWRDLN-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.98
Rot. Bonds7

About 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 60590805) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID60590805
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C24H24N4O3S/c1-17-15-23(28-22-8-5-4-7-21(22)26-24(28)20(17)16-25)27(2)13-6-14-31-18-9-11-19(12-10-18)32(3,29)30/h4-5,7-12,15H,6,13-14H2,1-3H3
InChIKeyQMRUOEJKKWRDLN-UHFFFAOYSA-N
XLogP3.98
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 60590805) is 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N(C)CCCOc2ccc(S(C)(=O)=O)cc2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is QMRUOEJKKWRDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17-15-23(28-22-8-5-4-7-21(22)26-24(28)20(17)16-25)27(2)13-6-14-31-18-9-11-19(12-10-18)32(3,29)30/h4-5,7-12,15H,6,13-14H2,1-3H3.
What are the key properties of 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 448.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[methyl-[3-(4-methylsulfonylphenoxy)propyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 60590805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).