3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

C44H47N11O3 — CID 153390757

About 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 153390757) has the molecular formula C44H47N11O3 and a molecular weight of 777.93 g/mol. Its IUPAC name is 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• PubChem CID: 153390757
• Molecular Formula: C44H47N11O3
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.39
• IUPAC Name: 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ncc(C2CCN(CCCc3ccnc4c3c3ccccc3n4C3CCC(=O)NC3=O)CC2)cn1
• InChI: InChI=1S/C44H47N11O3/c45-41-37(22-34(50-51-41)32-7-2-4-10-38(32)56)53-25-30-11-12-31(26-53)54(30)44-47-23-29(24-48-44)27-16-20-52(21-17-27)19-5-6-28-15-18-46-42-40(28)33-8-1-3-9-35(33)55(42)36-13-14-39(57)49-43(36)58/h1-4,7-10,15,18,22-24,27,30-31,36,56H,5-6,11-14,16-17,19-21,25-26H2,(H2,45,51)(H,49,57,58)
• InChIKey: XHKDKJWDAYFDTQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 171.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 153390757) is 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ncc(C2CCN(CCCc3ccnc4c3c3ccccc3n4C3CCC(=O)NC3=O)CC2)cn1.

What is the InChIKey of 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The InChIKey is XHKDKJWDAYFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47N11O3/c45-41-37(22-34(50-51-41)32-7-2-4-10-38(32)56)53-25-30-11-12-31(26-53)54(30)44-47-23-29(24-48-44)27-16-20-52(21-17-27)19-5-6-28-15-18-46-42-40(28)33-8-1-3-9-35(33)55(42)36-13-14-39(57)49-43(36)58/h1-4,7-10,15,18,22-24,27,30-31,36,56H,5-6,11-14,16-17,19-21,25-26H2,(H2,45,51)(H,49,57,58).

What are the key properties of 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 777.93 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperidin-1-yl]propyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 153390757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).