Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate
C37H38N8O8 — CID 153315814
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate
SMILESCCCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(OCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)nn2)cc1
InChIInChI=1S/C37H38N8O8/c1-4-18-43(20-23-8-10-24(11-9-23)36(50)52-3)37(51)39-25-12-14-27(15-13-25)53-22-44-21-26(40-41-44)19-38-29-7-5-6-28-32(29)35(49)45(33(28)47)30-16-17-31(46)42(2)34(30)48/h5-15,21,30,38H,4,16-20,22H2,1-3H3,(H,39,51)
InChIKeyGPIMQMJPVPIRBY-UHFFFAOYSA-N
MW722.76 g/mol
LogP3.90
Rot. Bonds13
About Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate
Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate (PubChem CID 153315814) has the molecular formula C37H38N8O8 and a molecular weight of 722.76 g/mol. Its IUPAC name is methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate.
Molecular Properties
| Compound Name | Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate |
|---|---|
| PubChem CID | 153315814 |
| Molecular Formula | C37H38N8O8 |
| Molecular Weight | 722.76 g/mol |
| Exact Mass | 722.28 |
| IUPAC Name | methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate |
| SMILES | CCCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(OCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)nn2)cc1 |
| InChI | InChI=1S/C37H38N8O8/c1-4-18-43(20-23-8-10-24(11-9-23)36(50)52-3)37(51)39-25-12-14-27(15-13-25)53-22-44-21-26(40-41-44)19-38-29-7-5-6-28-32(29)35(49)45(33(28)47)30-16-17-31(46)42(2)34(30)48/h5-15,21,30,38H,4,16-20,22H2,1-3H3,(H,39,51) |
| InChIKey | GPIMQMJPVPIRBY-UHFFFAOYSA-N |
| XLogP | 3.90 |
| TPSA | 185.37 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 722.76 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?
The IUPAC name of Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate (CID 153315814) is methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate.
What is the SMILES notation for Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?
The canonical SMILES for Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate is CCCN(Cc1ccc(C(=O)OC)cc1)C(=O)Nc1ccc(OCn2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)nn2)cc1.
What is the InChIKey of Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?
The InChIKey is GPIMQMJPVPIRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N8O8/c1-4-18-43(20-23-8-10-24(11-9-23)36(50)52-3)37(51)39-25-12-14-27(15-13-25)53-22-44-21-26(40-41-44)19-38-29-7-5-6-28-32(29)35(49)45(33(28)47)30-16-17-31(46)42(2)34(30)48/h5-15,21,30,38H,4,16-20,22H2,1-3H3,(H,39,51).
What are the key properties of Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate?
Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate has a molecular weight of 722.76 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4-[[[4-[[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]methoxy]phenyl]carbamoyl-propylamino]methyl]benzoate is sourced from PubChem (CID 153315814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 153315814 — identifiers, structure, computed properties (public domain)
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