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

C₂₉H₃₅N₅O₄ — CID 177175093

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

3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177175093) has the molecular formula C₂₉H₃₅N₅O₄ and a molecular weight of 517.63 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]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-[[(3R)-1-phenylpiperidin-3-yl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177175093
• Molecular Formula: C₂₉H₃₅N₅O₄
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.27
• IUPAC Name: 3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]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(C[C@H]5CCCN(c6ccccc6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H35N5O4/c35-26-11-9-24(27(36)31-26)34-19-23-22(28(34)37)8-10-25(30-23)29(38)12-15-32(16-13-29)17-20-5-4-14-33(18-20)21-6-2-1-3-7-21/h1-3,6-8,10,20,24,38H,4-5,9,11-19H2,(H,31,35,36)/t20-,24?/m1/s1
• InChIKey: UTPUAQLKJBRWAR-CGHJUBPDSA-N
• XLogP: 2.04
• TPSA: 106.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[(3R)-1-phenylpiperidin-3-yl]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-[[(3R)-1-phenylpiperidin-3-yl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177175093) is 3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]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-[[(3R)-1-phenylpiperidin-3-yl]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-[[(3R)-1-phenylpiperidin-3-yl]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(C[C@H]5CCCN(c6ccccc6)C5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is UTPUAQLKJBRWAR-CGHJUBPDSA-N. The full InChI is InChI=1S/C29H35N5O4/c35-26-11-9-24(27(36)31-26)34-19-23-22(28(34)37)8-10-25(30-23)29(38)12-15-32(16-13-29)17-20-5-4-14-33(18-20)21-6-2-1-3-7-21/h1-3,6-8,10,20,24,38H,4-5,9,11-19H2,(H,31,35,36)/t20-,24?/m1/s1.

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

3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 517.63 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-1-[[(3R)-1-phenylpiperidin-3-yl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177175093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177175093 — identifiers, structure, computed properties (public domain)

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