4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C38H45N7O7 — CID 153358715

About 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 153358715) has the molecular formula C38H45N7O7 and a molecular weight of 711.82 g/mol. Its IUPAC name is 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 153358715
• Molecular Formula: C38H45N7O7
• Molecular Weight: 711.82 g/mol
• Exact Mass: 711.34
• IUPAC Name: 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)CCCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C38H45N7O7/c39-35-29(24-27(41-42-35)25-12-8-9-14-30(25)46)43-19-21-44(22-20-43)33(48)16-7-5-3-1-2-4-6-10-23-52-31-15-11-13-26-34(31)38(51)45(37(26)50)28-17-18-32(47)40-36(28)49/h8-9,11-15,24,28,46H,1-7,10,16-23H2,(H2,39,42)(H,40,47,49)
• InChIKey: WALJYHLIDMMGGP-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 188.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.82
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 153358715) is 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1nnc(-c2ccccc2O)cc1N1CCN(C(=O)CCCCCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is WALJYHLIDMMGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N7O7/c39-35-29(24-27(41-42-35)25-12-8-9-14-30(25)46)43-19-21-44(22-20-43)33(48)16-7-5-3-1-2-4-6-10-23-52-31-15-11-13-26-34(31)38(51)45(37(26)50)28-17-18-32(47)40-36(28)49/h8-9,11-15,24,28,46H,1-7,10,16-23H2,(H2,39,42)(H,40,47,49).

What are the key properties of 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 711.82 g/mol, XLogP of 4.07, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[11-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl]-11-oxoundecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 153358715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).