5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
C77H89F3N28O7 — CID 158807224
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
SMILESCCCN1CCc2nc3c(C(=O)Nc4cnccc4C4CC4)c(N)nn3cc2C1.CN1CCc2nc3c(C(=O)Nc4cnccc4OCC(F)(F)F)c(N)nn3cc2C1.COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)C(C)(C)CNC3.COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(C(C)(C)C)C3
InChIInChI=1S/C21H25N7O.C20H25N7O2.C18H18F3N7O2.C18H21N7O2/c1-2-8-27-9-6-16-14(11-27)12-28-20(24-16)18(19(22)26-28)21(29)25-17-10-23-7-5-15(17)13-3-4-13;1-20(2,3)26-8-6-13-12(10-26)11-27-18(23-13)16(17(21)25-27)19(28)24-14-9-22-7-5-15(14)29-4;1-27-5-3-11-10(7-27)8-28-16(24-11)14(15(22)26-28)17(29)25-12-6-23-4-2-13(12)30-9-18(19,20)21;1-18(2)9-21-6-10-8-25-16(23-14(10)18)13(15(19)24-25)17(26)22-11-7-20-5-4-12(11)27-3/h5,7,10,12-13H,2-4,6,8-9,11H2,1H3,(H2,22,26)(H,25,29);5,7,9,11H,6,8,10H2,1-4H3,(H2,21,25)(H,24,28);2,4,6,8H,3,5,7,9H2,1H3,(H2,22,26)(H,25,29);4-5,7-8,21H,6,9H2,1-3H3,(H2,19,24)(H,22,26)
InChIKeyIUFMYECRWVKGGF-UHFFFAOYSA-N
MW1575.74 g/mol
LogP7.96
Rot. Bonds15
About 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide
5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (PubChem CID 158807224) has the molecular formula C77H89F3N28O7 and a molecular weight of 1575.74 g/mol. Its IUPAC name is 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
Molecular Properties
| Compound Name | 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide |
|---|---|
| PubChem CID | 158807224 |
| Molecular Formula | C77H89F3N28O7 |
| Molecular Weight | 1575.74 g/mol |
| Exact Mass | 1574.74 |
| IUPAC Name | 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide |
| SMILES | CCCN1CCc2nc3c(C(=O)Nc4cnccc4C4CC4)c(N)nn3cc2C1.CN1CCc2nc3c(C(=O)Nc4cnccc4OCC(F)(F)F)c(N)nn3cc2C1.COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)C(C)(C)CNC3.COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(C(C)(C)C)C3 |
| InChI | InChI=1S/C21H25N7O.C20H25N7O2.C18H18F3N7O2.C18H21N7O2/c1-2-8-27-9-6-16-14(11-27)12-28-20(24-16)18(19(22)26-28)21(29)25-17-10-23-7-5-15(17)13-3-4-13;1-20(2,3)26-8-6-13-12(10-26)11-27-18(23-13)16(17(21)25-27)19(28)24-14-9-22-7-5-15(14)29-4;1-27-5-3-11-10(7-27)8-28-16(24-11)14(15(22)26-28)17(29)25-12-6-23-4-2-13(12)30-9-18(19,20)21;1-18(2)9-21-6-10-8-25-16(23-14(10)18)13(15(19)24-25)17(26)22-11-7-20-5-4-12(11)27-3/h5,7,10,12-13H,2-4,6,8-9,11H2,1H3,(H2,22,26)(H,25,29);5,7,9,11H,6,8,10H2,1-4H3,(H2,21,25)(H,24,28);2,4,6,8H,3,5,7,9H2,1H3,(H2,22,26)(H,25,29);4-5,7-8,21H,6,9H2,1-3H3,(H2,19,24)(H,22,26) |
| InChIKey | IUFMYECRWVKGGF-UHFFFAOYSA-N |
| XLogP | 7.96 |
| TPSA | 442.24 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1575.74 |
| LogP ≤ 5 | 7.96 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 31 |
Frequently Asked Questions
What is the IUPAC name of 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The IUPAC name of 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide (CID 158807224) is 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The canonical SMILES for 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is CCCN1CCc2nc3c(C(=O)Nc4cnccc4C4CC4)c(N)nn3cc2C1.CN1CCc2nc3c(C(=O)Nc4cnccc4OCC(F)(F)F)c(N)nn3cc2C1.COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)C(C)(C)CNC3.COc1ccncc1NC(=O)c1c(N)nn2cc3c(nc12)CCN(C(C)(C)C)C3.
What is the InChIKey of 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
The InChIKey is IUFMYECRWVKGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O.C20H25N7O2.C18H18F3N7O2.C18H21N7O2/c1-2-8-27-9-6-16-14(11-27)12-28-20(24-16)18(19(22)26-28)21(29)25-17-10-23-7-5-15(17)13-3-4-13;1-20(2,3)26-8-6-13-12(10-26)11-27-18(23-13)16(17(21)25-27)19(28)24-14-9-22-7-5-15(14)29-4;1-27-5-3-11-10(7-27)8-28-16(24-11)14(15(22)26-28)17(29)25-12-6-23-4-2-13(12)30-9-18(19,20)21;1-18(2)9-21-6-10-8-25-16(23-14(10)18)13(15(19)24-25)17(26)22-11-7-20-5-4-12(11)27-3/h5,7,10,12-13H,2-4,6,8-9,11H2,1H3,(H2,22,26)(H,25,29);5,7,9,11H,6,8,10H2,1-4H3,(H2,21,25)(H,24,28);2,4,6,8H,3,5,7,9H2,1H3,(H2,22,26)(H,25,29);4-5,7-8,21H,6,9H2,1-3H3,(H2,19,24)(H,22,26).
What are the key properties of 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide?
5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide has a molecular weight of 1575.74 g/mol, XLogP of 7.96, 15 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-11-tert-butyl-N-(4-methoxy-3-pyridinyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-cyclopropyl-3-pyridinyl)-11-propyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-N-(4-methoxy-3-pyridinyl)-13,13-dimethyl-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide;5-amino-11-methyl-N-[4-(2,2,2-trifluoroethoxy)-3-pyridinyl]-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 158807224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158807224 — identifiers, structure, computed properties (public domain)
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