19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione

C31H23N3O7 — CID 15045596

About 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione

19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione (PubChem CID 15045596) has the molecular formula C31H23N3O7 and a molecular weight of 549.54 g/mol. Its IUPAC name is 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione.

Molecular Properties

• Compound Name: 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
• PubChem CID: 15045596
• Molecular Formula: C31H23N3O7
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.15
• IUPAC Name: 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CN3C(=O)c4ccccc4C3=O)c3c1c2CCO3
• InChI: InChI=1S/C31H23N3O7/c1-2-31(39)21-11-23-25-19(13-33(23)29(37)20(21)14-41-30(31)38)16-9-10-40-26-15(7-8-22(32-25)24(16)26)12-34-27(35)17-5-3-4-6-18(17)28(34)36/h3-8,11,39H,2,9-10,12-14H2,1H3
• InChIKey: NTYHKIIKLQMIHE-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 128.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	2.81
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 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?

The IUPAC name of 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione (CID 15045596) is 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione.

What is the SMILES notation for 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?

The canonical SMILES for 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(CN3C(=O)c4ccccc4C3=O)c3c1c2CCO3.

What is the InChIKey of 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?

The InChIKey is NTYHKIIKLQMIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N3O7/c1-2-31(39)21-11-23-25-19(13-33(23)29(37)20(21)14-41-30(31)38)16-9-10-40-26-15(7-8-22(32-25)24(16)26)12-34-27(35)17-5-3-4-6-18(17)28(34)36/h3-8,11,39H,2,9-10,12-14H2,1H3.

What are the key properties of 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione?

19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione has a molecular weight of 549.54 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 19-[(1,3-dioxoisoindol-2-yl)methyl]-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione is sourced from PubChem (CID 15045596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).