N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide

C31H39N5O3 — CID 42832811

About N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide

N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide (PubChem CID 42832811) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide
• PubChem CID: 42832811
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide
• SMILES: COc1cccc(-c2ccc(N3CCCN(C(=O)CN(CCC(C)C)C(=O)Cc4ccccc4)CC3)nn2)c1
• InChI: InChI=1S/C31H39N5O3/c1-24(2)15-18-36(30(37)21-25-9-5-4-6-10-25)23-31(38)35-17-8-16-34(19-20-35)29-14-13-28(32-33-29)26-11-7-12-27(22-26)39-3/h4-7,9-14,22,24H,8,15-21,23H2,1-3H3
• InChIKey: GQVQPJWDYUDBDY-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide?

The IUPAC name of N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide (CID 42832811) is N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide.

What is the SMILES notation for N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide?

The canonical SMILES for N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide is COc1cccc(-c2ccc(N3CCCN(C(=O)CN(CCC(C)C)C(=O)Cc4ccccc4)CC3)nn2)c1.

What is the InChIKey of N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide?

The InChIKey is GQVQPJWDYUDBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-24(2)15-18-36(30(37)21-25-9-5-4-6-10-25)23-31(38)35-17-8-16-34(19-20-35)29-14-13-28(32-33-29)26-11-7-12-27(22-26)39-3/h4-7,9-14,22,24H,8,15-21,23H2,1-3H3.

What are the key properties of N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide?

N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide has a molecular weight of 529.69 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(3-methylbutyl)-2-phenylacetamide is sourced from PubChem (CID 42832811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).