6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C29H31Cl2N3O6 — CID 129032297

About 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 129032297) has the molecular formula C29H31Cl2N3O6 and a molecular weight of 588.49 g/mol. Its IUPAC name is 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 129032297
• Molecular Formula: C29H31Cl2N3O6
• Molecular Weight: 588.49 g/mol
• Exact Mass: 587.16
• IUPAC Name: 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C29H31Cl2N3O6/c1-4-5-10-19-22(23-20(39-2)11-7-12-21(23)40-3)26(35)24(27(36)32-19)29(38)34-15-13-33(14-16-34)28(37)17-8-6-9-18(30)25(17)31/h6-9,11-12H,4-5,10,13-16H2,1-3H3,(H2,32,35,36)
• InChIKey: BYBOHPULIGDKJB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 112.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.49
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The IUPAC name of 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 129032297) is 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

What is the SMILES notation for 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The canonical SMILES for 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCN(C(=O)c3cccc(Cl)c3Cl)CC2)c(O)c1-c1c(OC)cccc1OC.

What is the InChIKey of 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

The InChIKey is BYBOHPULIGDKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O6/c1-4-5-10-19-22(23-20(39-2)11-7-12-21(23)40-3)26(35)24(27(36)32-19)29(38)34-15-13-33(14-16-34)28(37)17-8-6-9-18(30)25(17)31/h6-9,11-12H,4-5,10,13-16H2,1-3H3,(H2,32,35,36).

What are the key properties of 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one?

6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 588.49 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[4-(2,3-dichlorobenzoyl)piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 129032297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).