4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile

C26H28N4O — CID 118614042

IUPAC4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccc(C#N)cc3)c(-c3ccc(C)cc3)n(C)c2=O)CC1
InChIInChI=1S/C26H28N4O/c1-18-4-8-21(9-5-18)25-23(20-10-6-19(17-27)7-11-20)16-24(26(31)29(25)3)30-14-12-22(28-2)13-15-30/h4-11,16,22,28H,12-15H2,1-3H3
InChIKeyTYZJQHVYGBCYAK-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.09
Rot. Bonds4

About 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile

4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile (PubChem CID 118614042) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile
PubChem CID118614042
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile
SMILESCNC1CCN(c2cc(-c3ccc(C#N)cc3)c(-c3ccc(C)cc3)n(C)c2=O)CC1
InChIInChI=1S/C26H28N4O/c1-18-4-8-21(9-5-18)25-23(20-10-6-19(17-27)7-11-20)16-24(26(31)29(25)3)30-14-12-22(28-2)13-15-30/h4-11,16,22,28H,12-15H2,1-3H3
InChIKeyTYZJQHVYGBCYAK-UHFFFAOYSA-N
XLogP4.09
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile?
The IUPAC name of 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile (CID 118614042) is 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile?
The canonical SMILES for 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile is CNC1CCN(c2cc(-c3ccc(C#N)cc3)c(-c3ccc(C)cc3)n(C)c2=O)CC1.
What is the InChIKey of 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile?
The InChIKey is TYZJQHVYGBCYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O/c1-18-4-8-21(9-5-18)25-23(20-10-6-19(17-27)7-11-20)16-24(26(31)29(25)3)30-14-12-22(28-2)13-15-30/h4-11,16,22,28H,12-15H2,1-3H3.
What are the key properties of 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile?
4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile has a molecular weight of 412.54 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-5-[4-(methylamino)piperidin-1-yl]-2-(4-methylphenyl)-6-oxo-3-pyridinyl]benzonitrile is sourced from PubChem (CID 118614042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).