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

C38H39N7O3 — CID 177338923

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

3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177338923) has the molecular formula C38H39N7O3 and a molecular weight of 641.78 g/mol. Its IUPAC name is 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177338923
• Molecular Formula: C38H39N7O3
• Molecular Weight: 641.78 g/mol
• Exact Mass: 641.31
• IUPAC Name: 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2ccc(N3CCC(N4CCC(c5ccc(-n6ccc7nnc(-c8ccccc8O)cc76)cn5)CC4)CC3)cc2)C(=O)N1
• InChI: InChI=1S/C38H39N7O3/c46-36-4-2-1-3-31(36)34-23-35-33(41-42-34)17-22-45(35)29-9-11-32(39-24-29)26-13-18-43(19-14-26)28-15-20-44(21-16-28)27-7-5-25(6-8-27)30-10-12-37(47)40-38(30)48/h1-9,11,17,22-24,26,28,30,46H,10,12-16,18-21H2,(H,40,47,48)
• InChIKey: XHEDCSZPSUKGDR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.78
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione (CID 177338923) is 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is O=C1CCC(c2ccc(N3CCC(N4CCC(c5ccc(-n6ccc7nnc(-c8ccccc8O)cc76)cn5)CC4)CC3)cc2)C(=O)N1.

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

The InChIKey is XHEDCSZPSUKGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39N7O3/c46-36-4-2-1-3-31(36)34-23-35-33(41-42-34)17-22-45(35)29-9-11-32(39-24-29)26-13-18-43(19-14-26)28-15-20-44(21-16-28)27-7-5-25(6-8-27)30-10-12-37(47)40-38(30)48/h1-9,11,17,22-24,26,28,30,46H,10,12-16,18-21H2,(H,40,47,48).

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

3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 641.78 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[5-[3-(2-hydroxyphenyl)pyrrolo[3,2-c]pyridazin-5-yl]-2-pyridinyl]piperidin-1-yl]piperidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177338923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).