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

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 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).