tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate

C34H42N4O5S — CID 170407878

IUPACtert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)CCO2
InChIInChI=1S/C34H42N4O5S/c1-22-8-6-9-23(2)30(22)28-19-29-36-31(35-28)37-44(40,41)26-11-7-10-24(18-26)27(12-17-42-29)25-20-34(21-25)13-15-38(16-14-34)32(39)43-33(3,4)5/h6-11,18-19,25,27H,12-17,20-21H2,1-5H3,(H,35,36,37)
InChIKeyQAECWLBPWBMESP-UHFFFAOYSA-N
MW618.80 g/mol
LogP6.85
Rot. Bonds2

About tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate

tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 170407878) has the molecular formula C34H42N4O5S and a molecular weight of 618.80 g/mol. Its IUPAC name is tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID170407878
Molecular FormulaC34H42N4O5S
Molecular Weight618.80 g/mol
Exact Mass618.29
IUPAC Nametert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)CCO2
InChIInChI=1S/C34H42N4O5S/c1-22-8-6-9-23(2)30(22)28-19-29-36-31(35-28)37-44(40,41)26-11-7-10-24(18-26)27(12-17-42-29)25-20-34(21-25)13-15-38(16-14-34)32(39)43-33(3,4)5/h6-11,18-19,25,27H,12-17,20-21H2,1-5H3,(H,35,36,37)
InChIKeyQAECWLBPWBMESP-UHFFFAOYSA-N
XLogP6.85
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.80
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 170407878) is tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate is Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(C1CC3(CCN(C(=O)OC(C)(C)C)CC3)C1)CCO2.
What is the InChIKey of tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is QAECWLBPWBMESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O5S/c1-22-8-6-9-23(2)30(22)28-19-29-36-31(35-28)37-44(40,41)26-11-7-10-24(18-26)27(12-17-42-29)25-20-34(21-25)13-15-38(16-14-34)32(39)43-33(3,4)5/h6-11,18-19,25,27H,12-17,20-21H2,1-5H3,(H,35,36,37).
What are the key properties of tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate?
tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 618.80 g/mol, XLogP of 6.85, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(2,6-dimethylphenyl)-2,2-dioxo-9-oxa-2λ6-thia-3,5,18-triazatricyclo[11.3.1.14,8]octadeca-1(16),4,6,8(18),13(17),14-hexaen-12-yl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 170407878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).