4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

C29H29N7O7 — CID 170243307

About 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 170243307) has the molecular formula C29H29N7O7 and a molecular weight of 587.59 g/mol. Its IUPAC name is 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 170243307
• Molecular Formula: C29H29N7O7
• Molecular Weight: 587.59 g/mol
• Exact Mass: 587.21
• IUPAC Name: 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2O)C3=O)CC1
• InChI: InChI=1S/C29H29N7O7/c30-26-20(14-18(32-33-26)16-4-1-2-6-21(16)37)34-10-12-35(13-11-34)24(39)15-43-22-7-3-5-17-25(22)29(42)36(28(17)41)19-8-9-23(38)31-27(19)40/h1-7,14,19,27,37,40H,8-13,15H2,(H2,30,33)(H,31,38)
• InChIKey: IHHZRUFPRJSZHW-UHFFFAOYSA-N
• XLogP: 0.35
• TPSA: 191.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.59
LogP ≤ 5	0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione (CID 170243307) is 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2O)C3=O)CC1.

What is the InChIKey of 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is IHHZRUFPRJSZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O7/c30-26-20(14-18(32-33-26)16-4-1-2-6-21(16)37)34-10-12-35(13-11-34)24(39)15-43-22-7-3-5-17-25(22)29(42)36(28(17)41)19-8-9-23(38)31-27(19)40/h1-7,14,19,27,37,40H,8-13,15H2,(H2,30,33)(H,31,38).

What are the key properties of 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 587.59 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-2-oxoethoxy]-2-(2-hydroxy-6-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 170243307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).