N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide

C29H36N6O3 — CID 175099215

About N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide (PubChem CID 175099215) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide
• PubChem CID: 175099215
• Molecular Formula: C29H36N6O3
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.28
• IUPAC Name: N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide
• SMILES: C=CC(N)=O.Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)ccc2C)c(=O)[nH]1
• InChI: InChI=1S/C26H31N5O2.C3H5NO/c1-17-5-6-20(21-7-8-24(27-15-21)31-11-9-30(4)10-12-31)14-22(17)25(32)28-16-23-18(2)13-19(3)29-26(23)33;1-2-3(4)5/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,32)(H,29,33);2H,1H2,(H2,4,5)
• InChIKey: KDGMOIROJXZTEK-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 124.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide?

The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide (CID 175099215) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide?

The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide is C=CC(N)=O.Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)ccc2C)c(=O)[nH]1.

What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide?

The InChIKey is KDGMOIROJXZTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2.C3H5NO/c1-17-5-6-20(21-7-8-24(27-15-21)31-11-9-30(4)10-12-31)14-22(17)25(32)28-16-23-18(2)13-19(3)29-26(23)33;1-2-3(4)5/h5-8,13-15H,9-12,16H2,1-4H3,(H,28,32)(H,29,33);2H,1H2,(H2,4,5).

What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide?

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide has a molecular weight of 516.65 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]benzamide;prop-2-enamide is sourced from PubChem (CID 175099215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).