4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid

C31H40N4O5 — CID 90101421

About 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid

4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid (PubChem CID 90101421) has the molecular formula C31H40N4O5 and a molecular weight of 548.68 g/mol. Its IUPAC name is 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
• PubChem CID: 90101421
• Molecular Formula: C31H40N4O5
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.30
• IUPAC Name: 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid
• SMILES: CCN(c1cc(C#CC2CCN(C(=O)O)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C31H40N4O5/c1-5-35(25-10-14-40-15-11-25)28-18-24(7-6-23-8-12-34(13-9-23)31(38)39)17-26(22(28)4)29(36)32-19-27-20(2)16-21(3)33-30(27)37/h16-18,23,25H,5,8-15,19H2,1-4H3,(H,32,36)(H,33,37)(H,38,39)
• InChIKey: JPYUTKNZPBWBJR-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 114.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
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 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid (CID 90101421) is 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid is CCN(c1cc(C#CC2CCN(C(=O)O)CC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid?

The InChIKey is JPYUTKNZPBWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5/c1-5-35(25-10-14-40-15-11-25)28-18-24(7-6-23-8-12-34(13-9-23)31(38)39)17-26(22(28)4)29(36)32-19-27-20(2)16-21(3)33-30(27)37/h16-18,23,25H,5,8-15,19H2,1-4H3,(H,32,36)(H,33,37)(H,38,39).

What are the key properties of 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid?

4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid has a molecular weight of 548.68 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-5-[ethyl(oxan-4-yl)amino]-4-methylphenyl]ethynyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90101421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).