4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

C52H64FN9O6 — CID 170624512

About 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide

4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (PubChem CID 170624512) has the molecular formula C52H64FN9O6 and a molecular weight of 930.14 g/mol. Its IUPAC name is 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• PubChem CID: 170624512
• Molecular Formula: C52H64FN9O6
• Molecular Weight: 930.14 g/mol
• Exact Mass: 929.50
• IUPAC Name: 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide
• SMILES: CCCN(c1cccc(N2CCC(N(C)C(=O)N3CCC(Oc4cc(F)cc(C56CC7CN(c8cc(-c9ccccc9O)nnc8N)C[C@@H](C5)C76)c4)CC3)CC2)c1OCC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C52H64FN9O6/c1-4-19-62(43-13-14-46(64)55-50(43)65)42-11-8-10-41(48(42)67-5-2)59-20-15-36(16-21-59)58(3)51(66)60-22-17-37(18-23-60)68-38-25-34(24-35(53)26-38)52-28-32-30-61(31-33(29-52)47(32)52)44-27-40(56-57-49(44)54)39-9-6-7-12-45(39)63/h6-12,24-27,32-33,36-37,43,47,63H,4-5,13-23,28-31H2,1-3H3,(H2,54,57)(H,55,64,65)/t32-,33?,43?,47?,52?/m1/s1
• InChIKey: FLULWDFOAMWWTC-FSQMNJNUSA-N
• XLogP: 6.97
• TPSA: 169.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.14
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The IUPAC name of 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide (CID 170624512) is 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is CCCN(c1cccc(N2CCC(N(C)C(=O)N3CCC(Oc4cc(F)cc(C56CC7CN(c8cc(-c9ccccc9O)nnc8N)C[C@@H](C5)C76)c4)CC3)CC2)c1OCC)C1CCC(=O)NC1=O.

What is the InChIKey of 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

The InChIKey is FLULWDFOAMWWTC-FSQMNJNUSA-N. The full InChI is InChI=1S/C52H64FN9O6/c1-4-19-62(43-13-14-46(64)55-50(43)65)42-11-8-10-41(48(42)67-5-2)59-20-15-36(16-21-59)58(3)51(66)60-22-17-37(18-23-60)68-38-25-34(24-35(53)26-38)52-28-32-30-61(31-33(29-52)47(32)52)44-27-40(56-57-49(44)54)39-9-6-7-12-45(39)63/h6-12,24-27,32-33,36-37,43,47,63H,4-5,13-23,28-31H2,1-3H3,(H2,54,57)(H,55,64,65)/t32-,33?,43?,47?,52?/m1/s1.

What are the key properties of 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide?

4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide has a molecular weight of 930.14 g/mol, XLogP of 6.97, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5S)-7-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-7-azatricyclo[3.3.1.03,9]nonan-3-yl]-5-fluorophenoxy]-N-[1-[3-[(2,6-dioxopiperidin-3-yl)-propylamino]-2-ethoxyphenyl]piperidin-4-yl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 170624512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).