3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

C29H33N5O2 — CID 46461753

About 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (PubChem CID 46461753) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
• PubChem CID: 46461753
• Molecular Formula: C29H33N5O2
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.26
• IUPAC Name: 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
• SMILES: Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C29H33N5O2/c1-21-26(22(2)32-29(36)27(21)18-30)12-13-28(35)31-19-23-8-6-7-9-24(23)20-33-14-16-34(17-15-33)25-10-4-3-5-11-25/h3-11H,12-17,19-20H2,1-2H3,(H,31,35)(H,32,36)
• InChIKey: IJWGLLKHVGDIKW-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 92.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?

The IUPAC name of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide (CID 46461753) is 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide.

What is the SMILES notation for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?

The canonical SMILES for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1.

What is the InChIKey of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?

The InChIKey is IJWGLLKHVGDIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-21-26(22(2)32-29(36)27(21)18-30)12-13-28(35)31-19-23-8-6-7-9-24(23)20-33-14-16-34(17-15-33)25-10-4-3-5-11-25/h3-11H,12-17,19-20H2,1-2H3,(H,31,35)(H,32,36).

What are the key properties of 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide?

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide has a molecular weight of 483.62 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]propanamide is sourced from PubChem (CID 46461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).