3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide

C28H39N5O3 — CID 83288464

About 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide

3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 83288464) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide
• PubChem CID: 83288464
• Molecular Formula: C28H39N5O3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.31
• IUPAC Name: 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide
• SMILES: Cc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CCCO4)C(=O)CC(C)C)CC3)nn2)cc1
• InChI: InChI=1S/C28H39N5O3/c1-21(2)18-27(34)33(19-24-6-4-17-36-24)20-28(35)32-14-5-13-31(15-16-32)26-12-11-25(29-30-26)23-9-7-22(3)8-10-23/h7-12,21,24H,4-6,13-20H2,1-3H3
• InChIKey: UVGABUWUJUKSKZ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 78.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide?

The IUPAC name of 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide (CID 83288464) is 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide.

What is the SMILES notation for 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide?

The canonical SMILES for 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide is Cc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CCCO4)C(=O)CC(C)C)CC3)nn2)cc1.

What is the InChIKey of 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide?

The InChIKey is UVGABUWUJUKSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-21(2)18-27(34)33(19-24-6-4-17-36-24)20-28(35)32-14-5-13-31(15-16-32)26-12-11-25(29-30-26)23-9-7-22(3)8-10-23/h7-12,21,24H,4-6,13-20H2,1-3H3.

What are the key properties of 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide?

3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 493.65 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[2-[4-[6-(4-methylphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 83288464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).