4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one

C28H31N5O4 — CID 121059780

About 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one

4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 121059780) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
• PubChem CID: 121059780
• Molecular Formula: C28H31N5O4
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.24
• IUPAC Name: 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one
• SMILES: CCOc1ccc(-c2ccc(N3CCN(C(=O)C4CC(=O)N(c5ccc(OC)cc5)C4)CC3)nn2)cc1
• InChI: InChI=1S/C28H31N5O4/c1-3-37-24-8-4-20(5-9-24)25-12-13-26(30-29-25)31-14-16-32(17-15-31)28(35)21-18-27(34)33(19-21)22-6-10-23(36-2)11-7-22/h4-13,21H,3,14-19H2,1-2H3
• InChIKey: CJTLQBISDHGZKF-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

The IUPAC name of 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 121059780) is 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one.

What is the SMILES notation for 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

The canonical SMILES for 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one is CCOc1ccc(-c2ccc(N3CCN(C(=O)C4CC(=O)N(c5ccc(OC)cc5)C4)CC3)nn2)cc1.

What is the InChIKey of 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

The InChIKey is CJTLQBISDHGZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-3-37-24-8-4-20(5-9-24)25-12-13-26(30-29-25)31-14-16-32(17-15-31)28(35)21-18-27(34)33(19-21)22-6-10-23(36-2)11-7-22/h4-13,21H,3,14-19H2,1-2H3.

What are the key properties of 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one?

4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 501.59 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 121059780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).