6-[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]hexanamide

C37H32N6O10 — CID 162652364

IUPAC6-[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]hexanamide
SMILESO=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C37H32N6O10/c44-25-16-27(46)33(34-32(25)26(45)17-28(53-34)20-8-3-1-4-9-20)52-19-21-18-42(41-40-21)15-6-2-5-12-29(47)38-23-11-7-10-22-31(23)37(51)43(36(22)50)24-13-14-30(48)39-35(24)49/h1,3-4,7-11,16-18,24,44,46H,2,5-6,12-15,19H2,(H,38,47)(H,39,48,49)
InChIKeyFZWCKJRHXYMBSF-UHFFFAOYSA-N
MW720.70 g/mol
LogP3.64
Rot. Bonds12

About 6-[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]hexanamide

6-[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]hexanamide (PubChem CID 162652364) has the molecular formula C37H32N6O10 and a molecular weight of 720.70 g/mol. Its IUPAC name is 6-[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]hexanamide.

Molecular Properties

Compound Name6-[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]hexanamide
PubChem CID162652364
Molecular FormulaC37H32N6O10
Molecular Weight720.70 g/mol
Exact Mass720.22
IUPAC Name6-[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]hexanamide
SMILESO=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1
InChIInChI=1S/C37H32N6O10/c44-25-16-27(46)33(34-32(25)26(45)17-28(53-34)20-8-3-1-4-9-20)52-19-21-18-42(41-40-21)15-6-2-5-12-29(47)38-23-11-7-10-22-31(23)37(51)43(36(22)50)24-13-14-30(48)39-35(24)49/h1,3-4,7-11,16-18,24,44,46H,2,5-6,12-15,19H2,(H,38,47)(H,39,48,49)
InChIKeyFZWCKJRHXYMBSF-UHFFFAOYSA-N
XLogP3.64
TPSA223.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.70
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[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]hexanamide?
The IUPAC name of 6-[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]hexanamide (CID 162652364) is 6-[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]hexanamide.
What is the SMILES notation for 6-[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]hexanamide?
The canonical SMILES for 6-[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]hexanamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)CCCCCn4cc(COc5c(O)cc(O)c6c(=O)cc(-c7ccccc7)oc56)nn4)c3C2=O)C(=O)N1.
What is the InChIKey of 6-[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]hexanamide?
The InChIKey is FZWCKJRHXYMBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32N6O10/c44-25-16-27(46)33(34-32(25)26(45)17-28(53-34)20-8-3-1-4-9-20)52-19-21-18-42(41-40-21)15-6-2-5-12-29(47)38-23-11-7-10-22-31(23)37(51)43(36(22)50)24-13-14-30(48)39-35(24)49/h1,3-4,7-11,16-18,24,44,46H,2,5-6,12-15,19H2,(H,38,47)(H,39,48,49).
What are the key properties of 6-[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]hexanamide?
6-[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]hexanamide has a molecular weight of 720.70 g/mol, XLogP of 3.64, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]hexanamide is sourced from PubChem (CID 162652364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).