3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione

C39H43N9O3 — CID 177338898

About 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione

3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione (PubChem CID 177338898) has the molecular formula C39H43N9O3 and a molecular weight of 685.83 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione
• PubChem CID: 177338898
• Molecular Formula: C39H43N9O3
• Molecular Weight: 685.83 g/mol
• Exact Mass: 685.35
• IUPAC Name: 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2CCN(C3CCC(N4CCC(n5cc(-n6ccc7nnc(-c8ccccc8O)cc76)cn5)CC4)CC3)c3ccccc32)C(=O)N1
• InChI: InChI=1S/C39H43N9O3/c49-37-8-4-1-5-30(37)32-23-36-31(42-43-32)17-20-45(36)29-24-40-48(25-29)28-15-18-44(19-16-28)26-9-11-27(12-10-26)46-21-22-47(34-7-3-2-6-33(34)46)35-13-14-38(50)41-39(35)51/h1-8,17,20,23-28,35,49H,9-16,18-19,21-22H2,(H,41,50,51)
• InChIKey: FEBDCPPUDWZTOF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 124.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	685.83
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione (CID 177338898) is 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione is O=C1CCC(N2CCN(C3CCC(N4CCC(n5cc(-n6ccc7nnc(-c8ccccc8O)cc76)cn5)CC4)CC3)c3ccccc32)C(=O)N1.

What is the InChIKey of 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?

The InChIKey is FEBDCPPUDWZTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N9O3/c49-37-8-4-1-5-30(37)32-23-36-31(42-43-32)17-20-45(36)29-24-40-48(25-29)28-15-18-44(19-16-28)26-9-11-27(12-10-26)46-21-22-47(34-7-3-2-6-33(34)46)35-13-14-38(50)41-39(35)51/h1-8,17,20,23-28,35,49H,9-16,18-19,21-22H2,(H,41,50,51).

What are the key properties of 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione?

3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione has a molecular weight of 685.83 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]-2,3-dihydroquinoxalin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177338898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).