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

C29H32N6O5 — CID 177017715

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

3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177017715) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]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-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177017715
• Molecular Formula: C29H32N6O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: 3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: Cc1cc(CN2CCC(O)(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)C(C)(C)C2)ccc1-c1ncon1
• InChI: InChI=1S/C29H32N6O5/c1-17-12-18(4-5-19(17)25-30-16-40-33-25)13-34-11-10-29(39,28(2,3)15-34)23-8-6-20-21(31-23)14-35(27(20)38)22-7-9-24(36)32-26(22)37/h4-6,8,12,16,22,39H,7,9-11,13-15H2,1-3H3,(H,32,36,37)
• InChIKey: JEQFBKKMRWVKQK-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 141.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]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-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177017715) is 3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]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-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]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-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is Cc1cc(CN2CCC(O)(c3ccc4c(n3)CN(C3CCC(=O)NC3=O)C4=O)C(C)(C)C2)ccc1-c1ncon1.

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

The InChIKey is JEQFBKKMRWVKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-17-12-18(4-5-19(17)25-30-16-40-33-25)13-34-11-10-29(39,28(2,3)15-34)23-8-6-20-21(31-23)14-35(27(20)38)22-7-9-24(36)32-26(22)37/h4-6,8,12,16,22,39H,7,9-11,13-15H2,1-3H3,(H,32,36,37).

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

3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 544.61 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3,3-dimethyl-1-[[3-methyl-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl]piperidin-4-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).