4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
C91H88F6N14O12 — CID 159450070
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
SMILESCCOC(=O)Oc1ccc(-c2nc3c(c(C)nn3C(=O)OCC)c3c2c(=O)[nH]c2cc(N4CCN(C(=O)OCC)CC4)ccc23)cc1.CCOc1[nH]c2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)c(C(F)(F)F)c1)nc1ncc(C)c12.CCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21
InChIInChI=1S/C33H34N6O8.2C29H27F3N4O2/c1-5-44-31(41)38-16-14-37(15-17-38)21-10-13-23-24(18-21)34-30(40)27-26(23)25-19(4)36-39(32(42)45-6-2)29(25)35-28(27)20-8-11-22(12-9-20)47-33(43)46-7-3;1-3-36-21-14-18(35-11-5-4-6-12-35)8-9-19(21)24-23-16(2)15-33-27(23)34-26(25(24)28(36)38)17-7-10-22(37)20(13-17)29(30,31)32;1-3-38-28-25-24(19-9-8-18(14-21(19)34-28)36-11-5-4-6-12-36)23-16(2)15-33-27(23)35-26(25)17-7-10-22(37)20(13-17)29(30,31)32/h8-13,18H,5-7,14-17H2,1-4H3,(H,34,40);7-10,13-15,37H,3-6,11-12H2,1-2H3,(H,33,34);7-10,13-15,34,37H,3-6,11-12H2,1-2H3
InChIKeyKGTNHFXLSSDWSV-UHFFFAOYSA-N
MW1683.78 g/mol
LogP19.31
Rot. Bonds13
About 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one
4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (PubChem CID 159450070) has the molecular formula C91H88F6N14O12 and a molecular weight of 1683.78 g/mol. Its IUPAC name is 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
Molecular Properties
| Compound Name | 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one |
|---|---|
| PubChem CID | 159450070 |
| Molecular Formula | C91H88F6N14O12 |
| Molecular Weight | 1683.78 g/mol |
| Exact Mass | 1682.66 |
| IUPAC Name | 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one |
| SMILES | CCOC(=O)Oc1ccc(-c2nc3c(c(C)nn3C(=O)OCC)c3c2c(=O)[nH]c2cc(N4CCN(C(=O)OCC)CC4)ccc23)cc1.CCOc1[nH]c2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)c(C(F)(F)F)c1)nc1ncc(C)c12.CCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21 |
| InChI | InChI=1S/C33H34N6O8.2C29H27F3N4O2/c1-5-44-31(41)38-16-14-37(15-17-38)21-10-13-23-24(18-21)34-30(40)27-26(23)25-19(4)36-39(32(42)45-6-2)29(25)35-28(27)20-8-11-22(12-9-20)47-33(43)46-7-3;1-3-36-21-14-18(35-11-5-4-6-12-35)8-9-19(21)24-23-16(2)15-33-27(23)34-26(25(24)28(36)38)17-7-10-22(37)20(13-17)29(30,31)32;1-3-38-28-25-24(19-9-8-18(14-21(19)34-28)36-11-5-4-6-12-36)23-16(2)15-33-27(23)35-26(25)17-7-10-22(37)20(13-17)29(30,31)32/h8-13,18H,5-7,14-17H2,1-4H3,(H,34,40);7-10,13-15,37H,3-6,11-12H2,1-2H3,(H,33,34);7-10,13-15,34,37H,3-6,11-12H2,1-2H3 |
| InChIKey | KGTNHFXLSSDWSV-UHFFFAOYSA-N |
| XLogP | 19.31 |
| TPSA | 306.60 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 123 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1683.78 |
| LogP ≤ 5 | 19.31 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The IUPAC name of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one (CID 159450070) is 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one.
What is the SMILES notation for 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The canonical SMILES for 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is CCOC(=O)Oc1ccc(-c2nc3c(c(C)nn3C(=O)OCC)c3c2c(=O)[nH]c2cc(N4CCN(C(=O)OCC)CC4)ccc23)cc1.CCOc1[nH]c2cc(N3CCCCC3)ccc2c2c1c(-c1ccc(O)c(C(F)(F)F)c1)nc1ncc(C)c12.CCn1c(=O)c2c(-c3ccc(O)c(C(F)(F)F)c3)nc3[nH]cc(C)c3c2c2ccc(N3CCCCC3)cc21.
What is the InChIKey of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
The InChIKey is KGTNHFXLSSDWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O8.2C29H27F3N4O2/c1-5-44-31(41)38-16-14-37(15-17-38)21-10-13-23-24(18-21)34-30(40)27-26(23)25-19(4)36-39(32(42)45-6-2)29(25)35-28(27)20-8-11-22(12-9-20)47-33(43)46-7-3;1-3-36-21-14-18(35-11-5-4-6-12-35)8-9-19(21)24-23-16(2)15-33-27(23)34-26(25(24)28(36)38)17-7-10-22(37)20(13-17)29(30,31)32;1-3-38-28-25-24(19-9-8-18(14-21(19)34-28)36-11-5-4-6-12-36)23-16(2)15-33-27(23)35-26(25)17-7-10-22(37)20(13-17)29(30,31)32/h8-13,18H,5-7,14-17H2,1-4H3,(H,34,40);7-10,13-15,37H,3-6,11-12H2,1-2H3,(H,33,34);7-10,13-15,34,37H,3-6,11-12H2,1-2H3.
What are the key properties of 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one?
4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one has a molecular weight of 1683.78 g/mol, XLogP of 19.31, 13 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-ethoxy-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-11-yl)-2-(trifluoromethyl)phenol;ethyl 11-(4-ethoxycarbonyloxyphenyl)-5-(4-ethoxycarbonylpiperazin-1-yl)-16-methyl-9-oxo-8,12,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaene-14-carboxylate;8-ethyl-11-[4-hydroxy-3-(trifluoromethyl)phenyl]-16-methyl-5-piperidin-1-yl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2(7),3,5,10,12,15-heptaen-9-one is sourced from PubChem (CID 159450070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159450070 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.