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

C27H39N5O3 — CID 42832805

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

N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide (PubChem CID 42832805) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
• PubChem CID: 42832805
• Molecular Formula: C27H39N5O3
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.31
• IUPAC Name: N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide
• SMILES: COc1cccc(-c2ccc(N3CCCN(C(=O)CN(CCC(C)C)C(=O)C(C)C)CC3)nn2)c1
• InChI: InChI=1S/C27H39N5O3/c1-20(2)12-15-32(27(34)21(3)4)19-26(33)31-14-7-13-30(16-17-31)25-11-10-24(28-29-25)22-8-6-9-23(18-22)35-5/h6,8-11,18,20-21H,7,12-17,19H2,1-5H3
• InChIKey: QEPAOOCCGITYAY-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	3.72
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]-2-methyl-N-(3-methylbutyl)propanamide?

The IUPAC name of N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide (CID 42832805) is N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide.

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

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

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

The InChIKey is QEPAOOCCGITYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-20(2)12-15-32(27(34)21(3)4)19-26(33)31-14-7-13-30(16-17-31)25-11-10-24(28-29-25)22-8-6-9-23(18-22)35-5/h6,8-11,18,20-21H,7,12-17,19H2,1-5H3.

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

N-[2-[4-[6-(3-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(3-methylbutyl)propanamide has a molecular weight of 481.64 g/mol, XLogP of 3.72, 9 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]-2-methyl-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 42832805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).