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

C45H48N10O3 — CID 166016860

About 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[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]-8-azabicyclo[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 166016860) has the molecular formula C45H48N10O3 and a molecular weight of 776.95 g/mol. Its IUPAC name is 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[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]-8-azabicyclo[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: 166016860
• Molecular Formula: C45H48N10O3
• Molecular Weight: 776.95 g/mol
• Exact Mass: 776.39
• IUPAC Name: 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[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)cc1C1CC2CCC(C1)N2c1ncc(C2CCN(CCCc3ccnc4c3c3ccccc3n4C3CCC(=O)NC3=O)CC2)cn1
• InChI: InChI=1S/C45H48N10O3/c46-42-35(24-36(51-52-42)33-7-2-4-10-39(33)56)29-22-31-11-12-32(23-29)54(31)45-48-25-30(26-49-45)27-16-20-53(21-17-27)19-5-6-28-15-18-47-43-41(28)34-8-1-3-9-37(34)55(43)38-13-14-40(57)50-44(38)58/h1-4,7-10,15,18,24-27,29,31-32,38,56H,5-6,11-14,16-17,19-23H2,(H2,46,52)(H,50,57,58)
• InChIKey: YLAHYJUHMKMOPD-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 168.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.95
LogP ≤ 5	6.43
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 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[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]-8-azabicyclo[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 166016860) is 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[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]-8-azabicyclo[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]-8-azabicyclo[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)cc1C1CC2CCC(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]-8-azabicyclo[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 YLAHYJUHMKMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48N10O3/c46-42-35(24-36(51-52-42)33-7-2-4-10-39(33)56)29-22-31-11-12-32(23-29)54(31)45-48-25-30(26-49-45)27-16-20-53(21-17-27)19-5-6-28-15-18-47-43-41(28)34-8-1-3-9-37(34)55(43)38-13-14-40(57)50-44(38)58/h1-4,7-10,15,18,24-27,29,31-32,38,56H,5-6,11-14,16-17,19-23H2,(H2,46,52)(H,50,57,58).

What are the key properties of 3-[4-[3-[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-8-azabicyclo[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]-8-azabicyclo[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 776.95 g/mol, XLogP of 6.43, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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]-8-azabicyclo[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 166016860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).