Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate
C34H36N6O6 — CID 142101393
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtriethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate
SMILESCCOC(=O)c1cc2nc(c1)-c1cc(C)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2
InChIInChI=1S/C34H36N6O6/c1-5-44-32(41)21-10-25-18-36-19-27-12-23(34(43)46-7-3)15-31(40-27)30-14-22(33(42)45-6-2)11-26(39-30)17-35-16-24-8-20(4)9-28(37-24)29(13-21)38-25/h8-15,35-36H,5-7,16-19H2,1-4H3
InChIKeyMNIDVJXJFLYNEQ-UHFFFAOYSA-N
MW624.70 g/mol
LogP4.33
Rot. Bonds6
About Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate
Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate (PubChem CID 142101393) has the molecular formula C34H36N6O6 and a molecular weight of 624.70 g/mol. Its IUPAC name is triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate.
Molecular Properties
| Compound Name | Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate |
|---|---|
| PubChem CID | 142101393 |
| Molecular Formula | C34H36N6O6 |
| Molecular Weight | 624.70 g/mol |
| Exact Mass | 624.27 |
| IUPAC Name | triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate |
| SMILES | CCOC(=O)c1cc2nc(c1)-c1cc(C)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2 |
| InChI | InChI=1S/C34H36N6O6/c1-5-44-32(41)21-10-25-18-36-19-27-12-23(34(43)46-7-3)15-31(40-27)30-14-22(33(42)45-6-2)11-26(39-30)17-35-16-24-8-20(4)9-28(37-24)29(13-21)38-25/h8-15,35-36H,5-7,16-19H2,1-4H3 |
| InChIKey | MNIDVJXJFLYNEQ-UHFFFAOYSA-N |
| XLogP | 4.33 |
| TPSA | 154.52 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 46 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 624.70 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
The IUPAC name of Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate (CID 142101393) is triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate.
What is the SMILES notation for Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
The canonical SMILES for Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate is CCOC(=O)c1cc2nc(c1)-c1cc(C)cc(n1)CNCc1cc(C(=O)OCC)cc(n1)-c1cc(C(=O)OCC)cc(n1)CNC2.
What is the InChIKey of Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
The InChIKey is MNIDVJXJFLYNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O6/c1-5-44-32(41)21-10-25-18-36-19-27-12-23(34(43)46-7-3)15-31(40-27)30-14-22(33(42)45-6-2)11-26(39-30)17-35-16-24-8-20(4)9-28(37-24)29(13-21)38-25/h8-15,35-36H,5-7,16-19H2,1-4H3.
What are the key properties of Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate?
Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate has a molecular weight of 624.70 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for Triethyl 25-methyl-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaene-4,12,17-tricarboxylate is sourced from PubChem (CID 142101393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 142101393 — identifiers, structure, computed properties (public domain)
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