N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C33H31N3O7 — CID 17362546

About N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 17362546) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 17362546
• Molecular Formula: C33H31N3O7
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.22
• IUPAC Name: N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
• SMILES: CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc5c(c4)C(=O)N(CC4CCCO4)C5=O)cc3)cc2C1=O
• InChI: InChI=1S/C33H31N3O7/c1-19(2)13-14-35-30(38)25-11-5-20(16-27(25)32(35)40)29(37)34-21-6-8-22(9-7-21)43-23-10-12-26-28(17-23)33(41)36(31(26)39)18-24-4-3-15-42-24/h5-12,16-17,19,24H,3-4,13-15,18H2,1-2H3,(H,34,37)
• InChIKey: POJPKZUCROVTBE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 122.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (CID 17362546) is N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccc(Oc4ccc5c(c4)C(=O)N(CC4CCCO4)C5=O)cc3)cc2C1=O.

What is the InChIKey of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is POJPKZUCROVTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O7/c1-19(2)13-14-35-30(38)25-11-5-20(16-27(25)32(35)40)29(37)34-21-6-8-22(9-7-21)43-23-10-12-26-28(17-23)33(41)36(31(26)39)18-24-4-3-15-42-24/h5-12,16-17,19,24H,3-4,13-15,18H2,1-2H3,(H,34,37).

What are the key properties of N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?

N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 581.63 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 17362546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).