6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one

C32H39N3O5 — CID 146342670

About 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 146342670) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one
• PubChem CID: 146342670
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(C(=O)N2CCC(/C(C)=N/c3ccccc3C)CC2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C32H39N3O5/c1-6-7-12-24-27(28-25(39-4)14-10-15-26(28)40-5)30(36)29(31(37)34-24)32(38)35-18-16-22(17-19-35)21(3)33-23-13-9-8-11-20(23)2/h8-11,13-15,22H,6-7,12,16-19H2,1-5H3,(H2,34,36,37)/b33-21+
• InChIKey: YTBZKRZOCIPDRS-QNKGDIEWSA-N
• XLogP: 6.06
• TPSA: 104.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one (CID 146342670) is 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCC(/C(C)=N/c3ccccc3C)CC2)c(O)c1-c1c(OC)cccc1OC.

What is the InChIKey of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one?

The InChIKey is YTBZKRZOCIPDRS-QNKGDIEWSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-6-7-12-24-27(28-25(39-4)14-10-15-26(28)40-5)30(36)29(31(37)34-24)32(38)35-18-16-22(17-19-35)21(3)33-23-13-9-8-11-20(23)2/h8-11,13-15,22H,6-7,12,16-19H2,1-5H3,(H2,34,36,37)/b33-21+.

What are the key properties of 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one?

6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 545.68 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[4-[C-methyl-N-(2-methylphenyl)carbonimidoyl]piperidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 146342670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).