[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate

C37H39N3O10 — CID 172872286

IUPAC[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C37H39N3O10/c1-46-27-16-14-22(12-13-23-20-29(47-2)34(49-4)30(21-23)48-3)19-28(27)50-32(42)11-6-5-7-18-38-25-10-8-9-24-33(25)37(45)40(36(24)44)26-15-17-31(41)39-35(26)43/h8-10,12-14,16,19-21,26,38H,5-7,11,15,17-18H2,1-4H3,(H,39,41,43)/b13-12-
InChIKeyQXCITHRZQTUQSO-SEYXRHQNSA-N
MW685.73 g/mol
LogP4.87
Rot. Bonds15

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate (PubChem CID 172872286) has the molecular formula C37H39N3O10 and a molecular weight of 685.73 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate
PubChem CID172872286
Molecular FormulaC37H39N3O10
Molecular Weight685.73 g/mol
Exact Mass685.26
IUPAC Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C37H39N3O10/c1-46-27-16-14-22(12-13-23-20-29(47-2)34(49-4)30(21-23)48-3)19-28(27)50-32(42)11-6-5-7-18-38-25-10-8-9-24-33(25)37(45)40(36(24)44)26-15-17-31(41)39-35(26)43/h8-10,12-14,16,19-21,26,38H,5-7,11,15,17-18H2,1-4H3,(H,39,41,43)/b13-12-
InChIKeyQXCITHRZQTUQSO-SEYXRHQNSA-N
XLogP4.87
TPSA158.80 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.73
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate?
The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate (CID 172872286) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate.
What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate?
The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)CCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate?
The InChIKey is QXCITHRZQTUQSO-SEYXRHQNSA-N. The full InChI is InChI=1S/C37H39N3O10/c1-46-27-16-14-22(12-13-23-20-29(47-2)34(49-4)30(21-23)48-3)19-28(27)50-32(42)11-6-5-7-18-38-25-10-8-9-24-33(25)37(45)40(36(24)44)26-15-17-31(41)39-35(26)43/h8-10,12-14,16,19-21,26,38H,5-7,11,15,17-18H2,1-4H3,(H,39,41,43)/b13-12-.
What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate?
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate has a molecular weight of 685.73 g/mol, XLogP of 4.87, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] 6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoate is sourced from PubChem (CID 172872286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).