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

C33H35N5O3 — CID 98406853

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

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 98406853) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
• PubChem CID: 98406853
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4ccccc4C)[C@@H](C)c4ccccc4)CC3)nn2)cc1
• InChI: InChI=1S/C33H35N5O3/c1-24-9-7-8-12-29(24)33(40)38(25(2)26-10-5-4-6-11-26)23-32(39)37-21-19-36(20-22-37)31-18-17-30(34-35-31)27-13-15-28(41-3)16-14-27/h4-18,25H,19-23H2,1-3H3/t25-/m0/s1
• InChIKey: ZGOUFAIFLWWAFN-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 N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide?

The IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide (CID 98406853) is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide.

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

The canonical SMILES for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4ccccc4C)[C@@H](C)c4ccccc4)CC3)nn2)cc1.

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

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

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

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-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 N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-2-methyl-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 98406853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).