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

C33H35N5O4 — CID 98442519

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

3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide (PubChem CID 98442519) has the molecular formula C33H35N5O4 and a molecular weight of 565.67 g/mol. Its IUPAC name is 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
• PubChem CID: 98442519
• Molecular Formula: C33H35N5O4
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.27
• IUPAC Name: 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide
• SMILES: COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4cccc(OC)c4)[C@H](C)c4ccccc4)CC3)nn2)cc1
• InChI: InChI=1S/C33H35N5O4/c1-24(25-8-5-4-6-9-25)38(33(40)27-10-7-11-29(22-27)42-3)23-32(39)37-20-18-36(19-21-37)31-17-16-30(34-35-31)26-12-14-28(41-2)15-13-26/h4-17,22,24H,18-21,23H2,1-3H3/t24-/m1/s1
• InChIKey: WJIJCECEGKXNDZ-XMMPIXPASA-N
• XLogP: 4.71
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide (CID 98442519) is 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide.

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

The canonical SMILES for 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide is COc1ccc(-c2ccc(N3CCN(C(=O)CN(C(=O)c4cccc(OC)c4)[C@H](C)c4ccccc4)CC3)nn2)cc1.

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

The InChIKey is WJIJCECEGKXNDZ-XMMPIXPASA-N. The full InChI is InChI=1S/C33H35N5O4/c1-24(25-8-5-4-6-9-25)38(33(40)27-10-7-11-29(22-27)42-3)23-32(39)37-20-18-36(19-21-37)31-17-16-30(34-35-31)26-12-14-28(41-2)15-13-26/h4-17,22,24H,18-21,23H2,1-3H3/t24-/m1/s1.

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

3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide has a molecular weight of 565.67 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-N-[(1R)-1-phenylethyl]benzamide is sourced from PubChem (CID 98442519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).