3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C36H37F3N4O4 — CID 177017962

About 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177017962) has the molecular formula C36H37F3N4O4 and a molecular weight of 646.71 g/mol. Its IUPAC name is 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177017962
• Molecular Formula: C36H37F3N4O4
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.28
• IUPAC Name: 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc([C@@]4(O)CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCN(Cc4ccccc4)C5)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C36H37F3N4O4/c37-36(38,39)27-8-6-25(7-9-27)20-42-17-15-35(47,34(23-42)14-16-41(22-34)19-24-4-2-1-3-5-24)28-10-11-29-26(18-28)21-43(33(29)46)30-12-13-31(44)40-32(30)45/h1-11,18,30,47H,12-17,19-23H2,(H,40,44,45)/t30?,34?,35-/m0/s1
• InChIKey: AUNIGDCHUUUBJZ-DMFXSKRRSA-N
• XLogP: 4.45
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	4.45
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-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177017962) is 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc([C@@]4(O)CCN(Cc5ccc(C(F)(F)F)cc5)CC45CCN(Cc4ccccc4)C5)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AUNIGDCHUUUBJZ-DMFXSKRRSA-N. The full InChI is InChI=1S/C36H37F3N4O4/c37-36(38,39)27-8-6-25(7-9-27)20-42-17-15-35(47,34(23-42)14-16-41(22-34)19-24-4-2-1-3-5-24)28-10-11-29-26(18-28)21-43(33(29)46)30-12-13-31(44)40-32(30)45/h1-11,18,30,47H,12-17,19-23H2,(H,40,44,45)/t30?,34?,35-/m0/s1.

What are the key properties of 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 646.71 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(10S)-2-benzyl-10-hydroxy-7-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[4.5]decan-10-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177017962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).