8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide

C39H36N6O10 — CID 138454750

About 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide

8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide (PubChem CID 138454750) has the molecular formula C39H36N6O10 and a molecular weight of 748.75 g/mol. Its IUPAC name is 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide.

Molecular Properties

• Compound Name: 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide
• PubChem CID: 138454750
• Molecular Formula: C39H36N6O10
• Molecular Weight: 748.75 g/mol
• Exact Mass: 748.25
• IUPAC Name: 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H36N6O10/c46-27-18-29(48)35(36-34(27)28(47)19-30(55-36)22-10-5-4-6-11-22)54-21-23-20-44(43-42-23)17-8-3-1-2-7-14-31(49)40-25-13-9-12-24-33(25)39(53)45(38(24)52)26-15-16-32(50)41-37(26)51/h4-6,9-13,18-20,26,46,48H,1-3,7-8,14-17,21H2,(H,40,49)(H,41,50,51)
• InChIKey: MRRHEHIWXXJQQL-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 223.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide?

The IUPAC name of 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide (CID 138454750) is 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide.

What is the SMILES notation for 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide?

The canonical SMILES for 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1.

What is the InChIKey of 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide?

The InChIKey is MRRHEHIWXXJQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O10/c46-27-18-29(48)35(36-34(27)28(47)19-30(55-36)22-10-5-4-6-11-22)54-21-23-20-44(43-42-23)17-8-3-1-2-7-14-31(49)40-25-13-9-12-24-33(25)39(53)45(38(24)52)26-15-16-32(50)41-37(26)51/h4-6,9-13,18-20,26,46,48H,1-3,7-8,14-17,21H2,(H,40,49)(H,41,50,51).

What are the key properties of 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide?

8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide has a molecular weight of 748.75 g/mol, XLogP of 4.42, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)oxymethyl]triazol-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanamide is sourced from PubChem (CID 138454750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).