2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione

C35H42N4O5 — CID 175656447

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 175656447) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 175656447
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione
• SMILES: CCC(CC)C(=O)N1CCC2(CCN(Cc3cccc(-c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)CC1
• InChI: InChI=1S/C35H42N4O5/c1-3-24(4-2)32(42)38-19-15-35(16-20-38)13-17-37(18-14-35)22-23-7-5-8-25(21-23)26-9-6-10-27-30(26)34(44)39(33(27)43)28-11-12-29(40)36-31(28)41/h5-10,21,24,28H,3-4,11-20,22H2,1-2H3,(H,36,40,41)
• InChIKey: AQPONJZODLJDIA-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
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 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione (CID 175656447) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione is CCC(CC)C(=O)N1CCC2(CCN(Cc3cccc(-c4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)CC2)CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

The InChIKey is AQPONJZODLJDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O5/c1-3-24(4-2)32(42)38-19-15-35(16-20-38)13-17-37(18-14-35)22-23-7-5-8-25(21-23)26-9-6-10-27-30(26)34(44)39(33(27)43)28-11-12-29(40)36-31(28)41/h5-10,21,24,28H,3-4,11-20,22H2,1-2H3,(H,36,40,41).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 598.74 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[[3-(2-ethylbutanoyl)-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175656447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).