4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C29H28N4O5 — CID 93158758

About 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 93158758) has the molecular formula C29H28N4O5 and a molecular weight of 512.57 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• PubChem CID: 93158758
• Molecular Formula: C29H28N4O5
• Molecular Weight: 512.57 g/mol
• Exact Mass: 512.21
• IUPAC Name: 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
• SMILES: COc1ccc(-n2ncc(Oc3ccccc3)c(Nc3ccc(C(=O)NC[C@@H]4CCCO4)cc3)c2=O)cc1
• InChI: InChI=1S/C29H28N4O5/c1-36-23-15-13-22(14-16-23)33-29(35)27(26(19-31-33)38-24-6-3-2-4-7-24)32-21-11-9-20(10-12-21)28(34)30-18-25-8-5-17-37-25/h2-4,6-7,9-16,19,25,32H,5,8,17-18H2,1H3,(H,30,34)/t25-/m0/s1
• InChIKey: CVQKZVADFYHSKA-VWLOTQADSA-N
• XLogP: 4.69
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.57
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The IUPAC name of 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 93158758) is 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

What is the SMILES notation for 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The canonical SMILES for 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is COc1ccc(-n2ncc(Oc3ccccc3)c(Nc3ccc(C(=O)NC[C@@H]4CCCO4)cc3)c2=O)cc1.

What is the InChIKey of 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

The InChIKey is CVQKZVADFYHSKA-VWLOTQADSA-N. The full InChI is InChI=1S/C29H28N4O5/c1-36-23-15-13-22(14-16-23)33-29(35)27(26(19-31-33)38-24-6-3-2-4-7-24)32-21-11-9-20(10-12-21)28(34)30-18-25-8-5-17-37-25/h2-4,6-7,9-16,19,25,32H,5,8,17-18H2,1H3,(H,30,34)/t25-/m0/s1.

What are the key properties of 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?

4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 512.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(4-methoxyphenyl)-3-oxo-5-phenoxypyridazin-4-yl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93158758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).