3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione

C29H28F3N3O3 — CID 177017213

About 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione

3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017213) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177017213
• Molecular Formula: C29H28F3N3O3
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(c2cnc3ccc(C4(O)CCN(Cc5ccc(C(F)(F)F)cc5)CC45CC5)cc3c2)C(=O)N1
• InChI: InChI=1S/C29H28F3N3O3/c30-29(31,32)21-3-1-18(2-4-21)16-35-12-11-28(38,27(17-35)9-10-27)22-5-7-24-19(14-22)13-20(15-33-24)23-6-8-25(36)34-26(23)37/h1-5,7,13-15,23,38H,6,8-12,16-17H2,(H,34,36,37)
• InChIKey: LXYMVCKOYYDYHN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
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-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177017213) is 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione is O=C1CCC(c2cnc3ccc(C4(O)CCN(Cc5ccc(C(F)(F)F)cc5)CC45CC5)cc3c2)C(=O)N1.

What is the InChIKey of 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is LXYMVCKOYYDYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c30-29(31,32)21-3-1-18(2-4-21)16-35-12-11-28(38,27(17-35)9-10-27)22-5-7-24-19(14-22)13-20(15-33-24)23-6-8-25(36)34-26(23)37/h1-5,7,13-15,23,38H,6,8-12,16-17H2,(H,34,36,37).

What are the key properties of 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione?

3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 523.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[8-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[2.5]octan-8-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).