5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H56N12O7 — CID 167326876

About 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167326876) has the molecular formula C47H56N12O7 and a molecular weight of 901.04 g/mol. Its IUPAC name is 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167326876
• Molecular Formula: C47H56N12O7
• Molecular Weight: 901.04 g/mol
• Exact Mass: 900.44
• IUPAC Name: 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1nccc(OCCN2CCN(CCCOC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)n1
• InChI: InChI=1S/C47H56N12O7/c48-43-39(27-37(52-53-43)35-4-1-2-5-40(35)60)57-28-31-6-7-32(29-57)58(31)47-49-15-12-42(51-47)66-25-23-55-21-19-54(20-22-55)16-3-24-65-33-13-17-56(18-14-33)30-8-9-34-36(26-30)46(64)59(45(34)63)38-10-11-41(61)50-44(38)62/h1-2,4-5,8-9,12,15,26-27,31-33,38,60H,3,6-7,10-11,13-14,16-25,28-29H2,(H2,48,53)(H,50,61,62)
• InChIKey: RNURMZCBBKGEQF-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 216.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.04
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167326876) is 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1nccc(OCCN2CCN(CCCOC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)n1.

What is the InChIKey of 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is RNURMZCBBKGEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N12O7/c48-43-39(27-37(52-53-43)35-4-1-2-5-40(35)60)57-28-31-6-7-32(29-57)58(31)47-49-15-12-42(51-47)66-25-23-55-21-19-54(20-22-55)16-3-24-65-33-13-17-56(18-14-33)30-8-9-34-36(26-30)46(64)59(45(34)63)38-10-11-41(61)50-44(38)62/h1-2,4-5,8-9,12,15,26-27,31-33,38,60H,3,6-7,10-11,13-14,16-25,28-29H2,(H2,48,53)(H,50,61,62).

What are the key properties of 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 901.04 g/mol, XLogP of 2.55, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-[2-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-4-yl]oxyethyl]piperazin-1-yl]propoxy]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167326876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).