3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C33H33Cl2N3O6 — CID 152517339

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

3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 152517339) has the molecular formula C33H33Cl2N3O6 and a molecular weight of 638.55 g/mol. Its IUPAC name is 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 152517339
• Molecular Formula: C33H33Cl2N3O6
• Molecular Weight: 638.55 g/mol
• Exact Mass: 637.17
• IUPAC Name: 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• SMILES: CCOc1ccccc1-c1[nH]c(=O)c(C(=O)N2CCN(Cc3cccc(Cl)c3Cl)CC2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C33H33Cl2N3O6/c1-4-44-23-12-6-5-10-21(23)30-27(26-24(42-2)13-8-14-25(26)43-3)31(39)28(32(40)36-30)33(41)38-17-15-37(16-18-38)19-20-9-7-11-22(34)29(20)35/h5-14H,4,15-19H2,1-3H3,(H2,36,39,40)
• InChIKey: YGUKRMURWDKASC-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.55
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 152517339) is 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

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

The canonical SMILES for 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCOc1ccccc1-c1[nH]c(=O)c(C(=O)N2CCN(Cc3cccc(Cl)c3Cl)CC2)c(O)c1-c1c(OC)cccc1OC.

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

The InChIKey is YGUKRMURWDKASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O6/c1-4-44-23-12-6-5-10-21(23)30-27(26-24(42-2)13-8-14-25(26)43-3)31(39)28(32(40)36-30)33(41)38-17-15-37(16-18-38)19-20-9-7-11-22(34)29(20)35/h5-14H,4,15-19H2,1-3H3,(H2,36,39,40).

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

3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 638.55 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-6-(2-ethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 152517339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).