N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide

C34H37N5O4 — CID 42833325

About N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide (PubChem CID 42833325) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
• PubChem CID: 42833325
• Molecular Formula: C34H37N5O4
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.28
• IUPAC Name: N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CCc4ccccc4)C(=O)c4ccccc4)CC3)nn2)cc1OC
• InChI: InChI=1S/C34H37N5O4/c1-42-30-16-14-28(24-31(30)43-2)29-15-17-32(36-35-29)37-19-9-20-38(23-22-37)33(40)25-39(21-18-26-10-5-3-6-11-26)34(41)27-12-7-4-8-13-27/h3-8,10-17,24H,9,18-23,25H2,1-2H3
• InChIKey: HTCCOKZCEFQGHI-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

The IUPAC name of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide (CID 42833325) is N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide.

What is the SMILES notation for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

The canonical SMILES for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CCc4ccccc4)C(=O)c4ccccc4)CC3)nn2)cc1OC.

What is the InChIKey of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

The InChIKey is HTCCOKZCEFQGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-42-30-16-14-28(24-31(30)43-2)29-15-17-32(36-35-29)37-19-9-20-38(23-22-37)33(40)25-39(21-18-26-10-5-3-6-11-26)34(41)27-12-7-4-8-13-27/h3-8,10-17,24H,9,18-23,25H2,1-2H3.

What are the key properties of N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide?

N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide has a molecular weight of 579.70 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 42833325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).