3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C30H31N5O4 — CID 177175164

About 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177175164) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177175164
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5ccc(Nc6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H31N5O4/c36-27-13-11-25(28(37)33-27)35-19-24-23(29(35)38)10-12-26(32-24)30(39)14-16-34(17-15-30)18-20-6-8-22(9-7-20)31-21-4-2-1-3-5-21/h1-10,12,25,31,39H,11,13-19H2,(H,33,36,37)
• InChIKey: YENHNORHNBUPKF-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 114.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
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-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177175164) is 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3nc(C4(O)CCN(Cc5ccc(Nc6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is YENHNORHNBUPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4/c36-27-13-11-25(28(37)33-27)35-19-24-23(29(35)38)10-12-26(32-24)30(39)14-16-34(17-15-30)18-20-6-8-22(9-7-20)31-21-4-2-1-3-5-21/h1-10,12,25,31,39H,11,13-19H2,(H,33,36,37).

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

3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 525.61 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-[(4-anilinophenyl)methyl]-4-hydroxypiperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177175164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).