2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide

C33H36N6O4 — CID 129135395

About 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide

2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide (PubChem CID 129135395) has the molecular formula C33H36N6O4 and a molecular weight of 580.69 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide
• PubChem CID: 129135395
• Molecular Formula: C33H36N6O4
• Molecular Weight: 580.69 g/mol
• Exact Mass: 580.28
• IUPAC Name: 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide
• SMILES: COc1cccc(CC(=O)Nc2ccc(C3CCCCC(c4ccc(NC(=O)Cc5cccc(OC)c5)nn4)C3)nn2)c1
• InChI: InChI=1S/C33H36N6O4/c1-42-26-11-5-7-22(17-26)19-32(40)34-30-15-13-28(36-38-30)24-9-3-4-10-25(21-24)29-14-16-31(39-37-29)35-33(41)20-23-8-6-12-27(18-23)43-2/h5-8,11-18,24-25H,3-4,9-10,19-21H2,1-2H3,(H,34,38,40)(H,35,39,41)
• InChIKey: HBZWJYLLXTZGDE-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 128.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.69
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide?

The IUPAC name of 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide (CID 129135395) is 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide.

What is the SMILES notation for 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide?

The canonical SMILES for 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide is COc1cccc(CC(=O)Nc2ccc(C3CCCCC(c4ccc(NC(=O)Cc5cccc(OC)c5)nn4)C3)nn2)c1.

What is the InChIKey of 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide?

The InChIKey is HBZWJYLLXTZGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O4/c1-42-26-11-5-7-22(17-26)19-32(40)34-30-15-13-28(36-38-30)24-9-3-4-10-25(21-24)29-14-16-31(39-37-29)35-33(41)20-23-8-6-12-27(18-23)43-2/h5-8,11-18,24-25H,3-4,9-10,19-21H2,1-2H3,(H,34,38,40)(H,35,39,41).

What are the key properties of 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide?

2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide has a molecular weight of 580.69 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxyphenyl)-N-[6-[3-[6-[[2-(3-methoxyphenyl)acetyl]amino]pyridazin-3-yl]cycloheptyl]pyridazin-3-yl]acetamide is sourced from PubChem (CID 129135395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).