N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide

C41H45N7O7 — CID 168740565

About N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide

N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide (PubChem CID 168740565) has the molecular formula C41H45N7O7 and a molecular weight of 747.85 g/mol. Its IUPAC name is N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide.

Molecular Properties

• Compound Name: N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide
• PubChem CID: 168740565
• Molecular Formula: C41H45N7O7
• Molecular Weight: 747.85 g/mol
• Exact Mass: 747.34
• IUPAC Name: N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide
• SMILES: Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(CNC(=O)CCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
• InChI: InChI=1S/C41H45N7O7/c42-38-34(24-31(46-47-38)28-10-6-7-13-33(28)49)55-23-21-26-15-17-27(18-16-26)25-44-35(50)14-5-3-1-2-4-8-22-43-30-12-9-11-29-37(30)41(54)48(40(29)53)32-19-20-36(51)45-39(32)52/h6-7,9-13,15-18,24,32,43,49H,1-5,8,14,19-23,25H2,(H2,42,47)(H,44,50)(H,45,51,52)
• InChIKey: UPYNZZXPFMATQQ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 205.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.85
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	5
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 N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide?

The IUPAC name of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide (CID 168740565) is N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide.

What is the SMILES notation for N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide?

The canonical SMILES for N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide is Nc1nnc(-c2ccccc2O)cc1OCCc1ccc(CNC(=O)CCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1.

What is the InChIKey of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide?

The InChIKey is UPYNZZXPFMATQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N7O7/c42-38-34(24-31(46-47-38)28-10-6-7-13-33(28)49)55-23-21-26-15-17-27(18-16-26)25-44-35(50)14-5-3-1-2-4-8-22-43-30-12-9-11-29-37(30)41(54)48(40(29)53)32-19-20-36(51)45-39(32)52/h6-7,9-13,15-18,24,32,43,49H,1-5,8,14,19-23,25H2,(H2,42,47)(H,44,50)(H,45,51,52).

What are the key properties of N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide?

N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide has a molecular weight of 747.85 g/mol, XLogP of 4.91, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide is sourced from PubChem (CID 168740565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).