tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate

C33H41N3O7 — CID 58389174

About tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate

tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate (PubChem CID 58389174) has the molecular formula C33H41N3O7 and a molecular weight of 591.71 g/mol. Its IUPAC name is tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate
• PubChem CID: 58389174
• Molecular Formula: C33H41N3O7
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.29
• IUPAC Name: tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate
• SMILES: CC(C)(C)OC(=O)N(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1
• InChI: InChI=1S/C33H41N3O7/c1-33(2,3)43-32(40)35(14-13-34-15-17-41-18-16-34)20-23-7-9-24(10-8-23)22-42-30-6-4-5-26-27(30)21-36(31(26)39)28-12-11-25(37)19-29(28)38/h4-10,28H,11-22H2,1-3H3
• InChIKey: SBGSQLVFKAJNAG-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 105.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?

The IUPAC name of tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate (CID 58389174) is tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate.

What is the SMILES notation for tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?

The canonical SMILES for tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate is CC(C)(C)OC(=O)N(CCN1CCOCC1)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)cc1.

What is the InChIKey of tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?

The InChIKey is SBGSQLVFKAJNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O7/c1-33(2,3)43-32(40)35(14-13-34-15-17-41-18-16-34)20-23-7-9-24(10-8-23)22-42-30-6-4-5-26-27(30)21-36(31(26)39)28-12-11-25(37)19-29(28)38/h4-10,28H,11-22H2,1-3H3.

What are the key properties of tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate?

tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate has a molecular weight of 591.71 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]-N-(2-morpholin-4-ylethyl)carbamate is sourced from PubChem (CID 58389174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).