1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

C26H26N4O3 — CID 133362459

IUPAC1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(C2(O)CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1
InChIInChI=1S/C26H26N4O3/c1-17-12-24(30-23-7-5-4-6-22(23)28-25(30)21(17)16-27)29-10-8-26(31,9-11-29)18-13-19(32-2)15-20(14-18)33-3/h4-7,12-15,31H,8-11H2,1-3H3
InChIKeyVXYOIPKJZAFFLY-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.17
Rot. Bonds4

About 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile

1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 133362459) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID133362459
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(C2(O)CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1
InChIInChI=1S/C26H26N4O3/c1-17-12-24(30-23-7-5-4-6-22(23)28-25(30)21(17)16-27)29-10-8-26(31,9-11-29)18-13-19(32-2)15-20(14-18)33-3/h4-7,12-15,31H,8-11H2,1-3H3
InChIKeyVXYOIPKJZAFFLY-UHFFFAOYSA-N
XLogP4.17
TPSA83.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-1-piperazin-1-ylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726802
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 17436066
3-methyl-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 986224
1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 726811
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-methylpiperidine-4-carboxamide
CID 24632833
1-(4-benzhydrylpiperazin-4-ium-1-yl)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3274860
3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592252
1-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)-N-(5-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 78898536
3-methyl-1-(3-oxopiperazin-1-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 24592248
1-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133331927
N-tert-butyl-2-[4-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)piperazin-1-yl]acetamide
CID 24632807
1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 133474956

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile (CID 133362459) is 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cc(OC)cc(C2(O)CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1.
What is the InChIKey of 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is VXYOIPKJZAFFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17-12-24(30-23-7-5-4-6-22(23)28-25(30)21(17)16-27)29-10-8-26(31,9-11-29)18-13-19(32-2)15-20(14-18)33-3/h4-7,12-15,31H,8-11H2,1-3H3.
What are the key properties of 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile?
1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 442.52 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dimethoxyphenyl)-4-hydroxypiperidin-1-yl]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 133362459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).