1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C19H20N4O — CID 726811

IUPAC1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H20N4O/c1-12-8-18(22-10-13(2)24-14(3)11-22)23-17-7-5-4-6-16(17)21-19(23)15(12)9-20/h4-8,13-14H,10-11H2,1-3H3/t13-,14+
InChIKeyCDVZJOQCXTYANO-OKILXGFUSA-N
MW320.40 g/mol
LogP3.28
Rot. Bonds1

About 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 726811) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID726811
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCc1cc(N2C[C@@H](C)O[C@@H](C)C2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C19H20N4O/c1-12-8-18(22-10-13(2)24-14(3)11-22)23-17-7-5-4-6-16(17)21-19(23)15(12)9-20/h4-8,13-14H,10-11H2,1-3H3/t13-,14+
InChIKeyCDVZJOQCXTYANO-OKILXGFUSA-N
XLogP3.28
TPSA53.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

16-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-1,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8,10,15-hexaene-10-carbonitrile
CID 743363
3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-ethylazetidine-3-carboxamide
CID 99814095
3-methyl-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986224
1-(benzotriazol-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 19259127
3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592248
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-methylpiperidine-4-carboxamide
CID 24632833
1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133331927
1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3274860
1-iodo-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 88919839
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133474956
3-methyl-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133341797

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 726811) is 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is Cc1cc(N2C[C@@H](C)O[C@@H](C)C2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is CDVZJOQCXTYANO-OKILXGFUSA-N. The full InChI is InChI=1S/C19H20N4O/c1-12-8-18(22-10-13(2)24-14(3)11-22)23-17-7-5-4-6-16(17)21-19(23)15(12)9-20/h4-8,13-14H,10-11H2,1-3H3/t13-,14+.
What are the key properties of 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 726811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).