N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide

C32H44N4O2 — CID 163843077

About N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide

N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide (PubChem CID 163843077) has the molecular formula C32H44N4O2 and a molecular weight of 516.73 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide.

Molecular Properties

• Compound Name: N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
• PubChem CID: 163843077
• Molecular Formula: C32H44N4O2
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.35
• IUPAC Name: N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide
• SMILES: C=C1NC(C)=CC(C)=C1CNC(=O)c1cc(C#CC2CCN(C)CC2)cc(N(CC)C2CCOCC2)c1C
• InChI: InChI=1S/C32H44N4O2/c1-7-36(28-12-16-38-17-13-28)31-20-27(9-8-26-10-14-35(6)15-11-26)19-29(24(31)4)32(37)33-21-30-22(2)18-23(3)34-25(30)5/h18-20,26,28,34H,5,7,10-17,21H2,1-4,6H3,(H,33,37)
• InChIKey: ONSROKJVIRUFHP-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 56.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The IUPAC name of N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide (CID 163843077) is N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide.

What is the SMILES notation for N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The canonical SMILES for N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide is C=C1NC(C)=CC(C)=C1CNC(=O)c1cc(C#CC2CCN(C)CC2)cc(N(CC)C2CCOCC2)c1C.

What is the InChIKey of N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

The InChIKey is ONSROKJVIRUFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O2/c1-7-36(28-12-16-38-17-13-28)31-20-27(9-8-26-10-14-35(6)15-11-26)19-29(24(31)4)32(37)33-21-30-22(2)18-23(3)34-25(30)5/h18-20,26,28,34H,5,7,10-17,21H2,1-4,6H3,(H,33,37).

What are the key properties of N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide?

N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide has a molecular weight of 516.73 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4,6-dimethyl-2-methylidene-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[2-(1-methylpiperidin-4-yl)ethynyl]benzamide is sourced from PubChem (CID 163843077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).