4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide

C36H41N3O9 — CID 127243735

About 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide (PubChem CID 127243735) has the molecular formula C36H41N3O9 and a molecular weight of 659.74 g/mol. Its IUPAC name is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide
• PubChem CID: 127243735
• Molecular Formula: C36H41N3O9
• Molecular Weight: 659.74 g/mol
• Exact Mass: 659.28
• IUPAC Name: 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide
• SMILES: O=C(NCc1ccc(C(=O)N2CCOCCOCCOCCOCCOCC2)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1
• InChI: InChI=1S/C36H41N3O9/c40-33(29-9-7-28(8-10-29)26-39-35(42)31-3-1-2-4-32(31)36(39)43)37-25-27-5-11-30(12-6-27)34(41)38-13-15-44-17-19-46-21-23-48-24-22-47-20-18-45-16-14-38/h1-12H,13-26H2,(H,37,40)
• InChIKey: IGXZXQVDCGNEDW-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.74
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide?

The IUPAC name of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide (CID 127243735) is 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide.

What is the SMILES notation for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide?

The canonical SMILES for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide is O=C(NCc1ccc(C(=O)N2CCOCCOCCOCCOCCOCC2)cc1)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1.

What is the InChIKey of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide?

The InChIKey is IGXZXQVDCGNEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O9/c40-33(29-9-7-28(8-10-29)26-39-35(42)31-3-1-2-4-32(31)36(39)43)37-25-27-5-11-30(12-6-27)34(41)38-13-15-44-17-19-46-21-23-48-24-22-47-20-18-45-16-14-38/h1-12H,13-26H2,(H,37,40).

What are the key properties of 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide?

4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide has a molecular weight of 659.74 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadecane-16-carbonyl)phenyl]methyl]benzamide is sourced from PubChem (CID 127243735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).