3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C45H53N9O4 — CID 167326861

About 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 167326861) has the molecular formula C45H53N9O4 and a molecular weight of 783.98 g/mol. Its IUPAC name is 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 167326861
• Molecular Formula: C45H53N9O4
• Molecular Weight: 783.98 g/mol
• Exact Mass: 783.42
• IUPAC Name: 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(CN2CCC(C(=O)N3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)c1
• InChI: InChI=1S/C45H53N9O4/c46-43-40(25-39(49-50-43)37-6-1-2-7-41(37)55)53-27-35-12-13-36(28-53)54(35)34-5-3-4-29(24-34)26-51-20-16-32(17-21-51)45(58)52-22-18-31(19-23-52)30-8-10-33(11-9-30)47-38-14-15-42(56)48-44(38)57/h1-11,24-25,31-32,35-36,38,47,55H,12-23,26-28H2,(H2,46,50)(H,48,56,57)
• InChIKey: WAAAIYQGPNSDOE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.98
LogP ≤ 5	5.12
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 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 167326861) is 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1cccc(CN2CCC(C(=O)N3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)c1.

What is the InChIKey of 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is WAAAIYQGPNSDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53N9O4/c46-43-40(25-39(49-50-43)37-6-1-2-7-41(37)55)53-27-35-12-13-36(28-53)54(35)34-5-3-4-29(24-34)26-51-20-16-32(17-21-51)45(58)52-22-18-31(19-23-52)30-8-10-33(11-9-30)47-38-14-15-42(56)48-44(38)57/h1-11,24-25,31-32,35-36,38,47,55H,12-23,26-28H2,(H2,46,50)(H,48,56,57).

What are the key properties of 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 783.98 g/mol, XLogP of 5.12, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[[3-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 167326861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).