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

C27H37N5O4 — CID 42833900

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

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 42833900) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

• Compound Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• PubChem CID: 42833900
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide
• SMILES: COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CCCO4)C(=O)C(C)C)CC3)nn2)cc1
• InChI: InChI=1S/C27H37N5O4/c1-20(2)27(34)32(18-23-6-4-17-36-23)19-26(33)31-14-5-13-30(15-16-31)25-12-11-24(28-29-25)21-7-9-22(35-3)10-8-21/h7-12,20,23H,4-6,13-19H2,1-3H3
• InChIKey: BVUNUPRKAXWNCK-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide (CID 42833900) is N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide.

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

The canonical SMILES for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide is COc1ccc(-c2ccc(N3CCCN(C(=O)CN(CC4CCCO4)C(=O)C(C)C)CC3)nn2)cc1.

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

The InChIKey is BVUNUPRKAXWNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-20(2)27(34)32(18-23-6-4-17-36-23)19-26(33)31-14-5-13-30(15-16-31)25-12-11-24(28-29-25)21-7-9-22(35-3)10-8-21/h7-12,20,23H,4-6,13-19H2,1-3H3.

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

N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 495.62 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-(4-methoxyphenyl)pyridazin-3-yl]-1,4-diazepan-1-yl]-2-oxoethyl]-2-methyl-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 42833900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).