3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C27H28N6O4 — CID 177174992

About 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177174992) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177174992
• Molecular Formula: C27H28N6O4
• Molecular Weight: 500.56 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5ccc(-n6cccn6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H28N6O4/c34-24-9-7-22(25(35)30-24)32-17-21-20(26(32)36)6-8-23(29-21)27(37)10-14-31(15-11-27)16-18-2-4-19(5-3-18)33-13-1-12-28-33/h1-6,8,12-13,22,37H,7,9-11,14-17H2,(H,30,34,35)
• InChIKey: FPQMFPGVLBJQEH-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.56
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177174992) is 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5ccc(-n6cccn6)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The InChIKey is FPQMFPGVLBJQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O4/c34-24-9-7-22(25(35)30-24)32-17-21-20(26(32)36)6-8-23(29-21)27(37)10-14-31(15-11-27)16-18-2-4-19(5-3-18)33-13-1-12-28-33/h1-6,8,12-13,22,37H,7,9-11,14-17H2,(H,30,34,35).

What are the key properties of 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 500.56 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-1-[(4-pyrazol-1-ylphenyl)methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177174992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).