N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

C34H49N3O4 — CID 167231206

About N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide

N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 167231206) has the molecular formula C34H49N3O4 and a molecular weight of 563.78 g/mol. Its IUPAC name is N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 167231206
• Molecular Formula: C34H49N3O4
• Molecular Weight: 563.78 g/mol
• Exact Mass: 563.37
• IUPAC Name: N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide
• SMILES: O=C1CCC(N2Cc3cc(C(=O)N[C@H](C4CCCCCCCCC4)C4CCCCCCCC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C34H49N3O4/c38-30-21-20-29(33(40)35-30)37-23-27-22-26(18-19-28(27)34(37)41)32(39)36-31(25-16-12-8-4-5-9-13-17-25)24-14-10-6-2-1-3-7-11-15-24/h18-19,22,24-25,29,31H,1-17,20-21,23H2,(H,36,39)(H,35,38,40)/t29?,31-/m1/s1
• InChIKey: AAODZAHVLVZZJI-ZGVDRVBQSA-N
• XLogP: 6.44
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.78
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide (CID 167231206) is N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide.

What is the SMILES notation for N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The canonical SMILES for N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is O=C1CCC(N2Cc3cc(C(=O)N[C@H](C4CCCCCCCCC4)C4CCCCCCCC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

The InChIKey is AAODZAHVLVZZJI-ZGVDRVBQSA-N. The full InChI is InChI=1S/C34H49N3O4/c38-30-21-20-29(33(40)35-30)37-23-27-22-26(18-19-28(27)34(37)41)32(39)36-31(25-16-12-8-4-5-9-13-17-25)24-14-10-6-2-1-3-7-11-15-24/h18-19,22,24-25,29,31H,1-17,20-21,23H2,(H,36,39)(H,35,38,40)/t29?,31-/m1/s1.

What are the key properties of N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide?

N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 563.78 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-cyclodecyl(cyclononyl)methyl]-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 167231206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).