6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

C35H41N3O5 — CID 146342705

About 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one

6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (PubChem CID 146342705) has the molecular formula C35H41N3O5 and a molecular weight of 583.73 g/mol. Its IUPAC name is 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• PubChem CID: 146342705
• Molecular Formula: C35H41N3O5
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.30
• IUPAC Name: 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
• SMILES: CCCCc1[nH]c(=O)c(C(=O)N2CCN(C(C3=CCCC=C3)c3ccccc3)CC2)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C35H41N3O5/c1-4-5-17-26-29(30-27(42-2)18-12-19-28(30)43-3)33(39)31(34(40)36-26)35(41)38-22-20-37(21-23-38)32(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6,8-10,12-16,18-19,32H,4-5,7,11,17,20-23H2,1-3H3,(H2,36,39,40)
• InChIKey: CQUVOIBVMSPPJR-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 95.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one (CID 146342705) is 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one.

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

The canonical SMILES for 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(C(=O)N2CCN(C(C3=CCCC=C3)c3ccccc3)CC2)c(O)c1-c1c(OC)cccc1OC.

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

The InChIKey is CQUVOIBVMSPPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O5/c1-4-5-17-26-29(30-27(42-2)18-12-19-28(30)43-3)33(39)31(34(40)36-26)35(41)38-22-20-37(21-23-38)32(24-13-8-6-9-14-24)25-15-10-7-11-16-25/h6,8-10,12-16,18-19,32H,4-5,7,11,17,20-23H2,1-3H3,(H2,36,39,40).

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

6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one has a molecular weight of 583.73 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-3-[4-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]piperazine-1-carbonyl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one is sourced from PubChem (CID 146342705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).