Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate
C35H42N6O3S — CID 171070793
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate
SMILESCc1sc2c(c1C)C(c1ccc(C3CCC4(CC3)CCN(C(=O)OC(C)(C)C)C4)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2
InChIInChI=1S/C35H42N6O3S/c1-21-22(2)45-32-29(21)30(37-27(19-28-36-16-18-43-28)31-39-38-23(3)41(31)32)26-9-7-24(8-10-26)25-11-13-35(14-12-25)15-17-40(20-35)33(42)44-34(4,5)6/h7-10,16,18,25,27H,11-15,17,19-20H2,1-6H3/t25?,27-,35?/m0/s1
InChIKeyHPTHZNYXTNIVKT-OTXUJQFFSA-N
MW626.83 g/mol
LogP7.66
Rot. Bonds4
About Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate
Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate (PubChem CID 171070793) has the molecular formula C35H42N6O3S and a molecular weight of 626.83 g/mol. Its IUPAC name is tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate |
|---|---|
| PubChem CID | 171070793 |
| Molecular Formula | C35H42N6O3S |
| Molecular Weight | 626.83 g/mol |
| Exact Mass | 626.30 |
| IUPAC Name | tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate |
| SMILES | Cc1sc2c(c1C)C(c1ccc(C3CCC4(CC3)CCN(C(=O)OC(C)(C)C)C4)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2 |
| InChI | InChI=1S/C35H42N6O3S/c1-21-22(2)45-32-29(21)30(37-27(19-28-36-16-18-43-28)31-39-38-23(3)41(31)32)26-9-7-24(8-10-26)25-11-13-35(14-12-25)15-17-40(20-35)33(42)44-34(4,5)6/h7-10,16,18,25,27H,11-15,17,19-20H2,1-6H3/t25?,27-,35?/m0/s1 |
| InChIKey | HPTHZNYXTNIVKT-OTXUJQFFSA-N |
| XLogP | 7.66 |
| TPSA | 98.64 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 4 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 626.83 |
| LogP ≤ 5 | 7.66 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate?
The IUPAC name of Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate (CID 171070793) is tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate.
What is the SMILES notation for Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate?
The canonical SMILES for Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate is Cc1sc2c(c1C)C(c1ccc(C3CCC4(CC3)CCN(C(=O)OC(C)(C)C)C4)cc1)=N[C@@H](Cc1ncco1)c1nnc(C)n1-2.
What is the InChIKey of Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate?
The InChIKey is HPTHZNYXTNIVKT-OTXUJQFFSA-N. The full InChI is InChI=1S/C35H42N6O3S/c1-21-22(2)45-32-29(21)30(37-27(19-28-36-16-18-43-28)31-39-38-23(3)41(31)32)26-9-7-24(8-10-26)25-11-13-35(14-12-25)15-17-40(20-35)33(42)44-34(4,5)6/h7-10,16,18,25,27H,11-15,17,19-20H2,1-6H3/t25?,27-,35?/m0/s1.
What are the key properties of Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate?
Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate has a molecular weight of 626.83 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 8-[4-[(9S)-4,5,13-trimethyl-9-(1,3-oxazol-2-ylmethyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-7-yl]phenyl]-2-azaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 171070793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171070793 — identifiers, structure, computed properties (public domain)
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