3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

C30H31F3N4O3 — CID 177017737

About 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione

3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (PubChem CID 177017737) has the molecular formula C30H31F3N4O3 and a molecular weight of 552.60 g/mol. Its IUPAC name is 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• PubChem CID: 177017737
• Molecular Formula: C30H31F3N4O3
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.23
• IUPAC Name: 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3nc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCCCC5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H31F3N4O3/c31-30(32,33)20-6-4-19(5-7-20)16-36-15-12-22(29(18-36)13-2-1-3-14-29)23-9-8-21-24(34-23)17-37(28(21)40)25-10-11-26(38)35-27(25)39/h4-9,12,25H,1-3,10-11,13-18H2,(H,35,38,39)
• InChIKey: XPHYERLTSRRBPX-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione (CID 177017737) is 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3nc(C4=CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCCCC5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

The InChIKey is XPHYERLTSRRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O3/c31-30(32,33)20-6-4-19(5-7-20)16-36-15-12-22(29(18-36)13-2-1-3-14-29)23-9-8-21-24(34-23)17-37(28(21)40)25-10-11-26(38)35-27(25)39/h4-9,12,25H,1-3,10-11,13-18H2,(H,35,38,39).

What are the key properties of 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione?

3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione has a molecular weight of 552.60 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-oxo-2-[2-[[4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[5.5]undec-4-en-5-yl]-7H-pyrrolo[3,4-b]pyridin-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).