3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione

C32H33F3N4O4 — CID 177017333

About 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione

3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione (PubChem CID 177017333) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione
• PubChem CID: 177017333
• Molecular Formula: C32H33F3N4O4
• Molecular Weight: 594.63 g/mol
• Exact Mass: 594.25
• IUPAC Name: 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)CCC2(O)c2ccc3ncc(C4CCC(=O)NC4=O)cc3c2)C1
• InChI: InChI=1S/C32H33F3N4O4/c1-20(40)39-13-10-30(19-39)18-38(17-21-2-4-24(5-3-21)32(33,34)35)12-11-31(30,43)25-6-8-27-22(15-25)14-23(16-36-27)26-7-9-28(41)37-29(26)42/h2-6,8,14-16,26,43H,7,9-13,17-19H2,1H3,(H,37,41,42)
• InChIKey: RMRPQMRQLRBHMF-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione (CID 177017333) is 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione is CC(=O)N1CCC2(CN(Cc3ccc(C(F)(F)F)cc3)CCC2(O)c2ccc3ncc(C4CCC(=O)NC4=O)cc3c2)C1.

What is the InChIKey of 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione?

The InChIKey is RMRPQMRQLRBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c1-20(40)39-13-10-30(19-39)18-38(17-21-2-4-24(5-3-21)32(33,34)35)12-11-31(30,43)25-6-8-27-22(15-25)14-23(16-36-27)26-7-9-28(41)37-29(26)42/h2-6,8,14-16,26,43H,7,9-13,17-19H2,1H3,(H,37,41,42).

What are the key properties of 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione?

3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione has a molecular weight of 594.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-acetyl-6-hydroxy-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[4.5]decan-6-yl]quinolin-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).