4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide

C33H35N5O3 — CID 98442536

About 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide

4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98442536) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 98442536
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide
• SMILES: COc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccc(C)cc4)nn3)CC2)[C@@H](C)c2ccccc2)cc1
• InChI: InChI=1S/C33H35N5O3/c1-24-9-11-27(12-10-24)30-17-18-31(35-34-30)36-19-21-37(22-20-36)32(39)23-38(25(2)26-7-5-4-6-8-26)33(40)28-13-15-29(41-3)16-14-28/h4-18,25H,19-23H2,1-3H3/t25-/m0/s1
• InChIKey: KRSDRRVVBOOERJ-VWLOTQADSA-N
• XLogP: 5.01
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide (CID 98442536) is 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(C(=O)N(CC(=O)N2CCN(c3ccc(-c4ccc(C)cc4)nn3)CC2)[C@@H](C)c2ccccc2)cc1.

What is the InChIKey of 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?

The InChIKey is KRSDRRVVBOOERJ-VWLOTQADSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-24-9-11-27(12-10-24)30-17-18-31(35-34-30)36-19-21-37(22-20-36)32(39)23-38(25(2)26-7-5-4-6-8-26)33(40)28-13-15-29(41-3)16-14-28/h4-18,25H,19-23H2,1-3H3/t25-/m0/s1.

What are the key properties of 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide?

4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 549.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98442536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).