tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

C34H46ClN7O4SSi — CID 156673986

IUPACtert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCN(C)C(=O)c1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@@H]6CC[C@H]5CC(NC(=O)OC(C)(C)C)C6)cnc34)c(Cl)c2s1
InChIInChI=1S/C34H46ClN7O4SSi/c1-34(2,3)46-33(44)37-20-15-21-9-10-22(16-20)42(21)26-17-36-28-24(18-41(30(28)39-26)19-45-13-14-48(6,7)8)23-11-12-25-29(27(23)35)47-31(38-25)32(43)40(4)5/h11-12,17-18,20-22H,9-10,13-16,19H2,1-8H3,(H,37,44)/t20?,21-,22+
InChIKeyYRTRWHKOMLTMCL-FRIKZZABSA-N
MW712.39 g/mol
LogP7.40
Rot. Bonds9

About tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate

tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (PubChem CID 156673986) has the molecular formula C34H46ClN7O4SSi and a molecular weight of 712.39 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
PubChem CID156673986
Molecular FormulaC34H46ClN7O4SSi
Molecular Weight712.39 g/mol
Exact Mass711.28
IUPAC Nametert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCN(C)C(=O)c1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@@H]6CC[C@H]5CC(NC(=O)OC(C)(C)C)C6)cnc34)c(Cl)c2s1
InChIInChI=1S/C34H46ClN7O4SSi/c1-34(2,3)46-33(44)37-20-15-21-9-10-22(16-20)42(21)26-17-36-28-24(18-41(30(28)39-26)19-45-13-14-48(6,7)8)23-11-12-25-29(27(23)35)47-31(38-25)32(43)40(4)5/h11-12,17-18,20-22H,9-10,13-16,19H2,1-8H3,(H,37,44)/t20?,21-,22+
InChIKeyYRTRWHKOMLTMCL-FRIKZZABSA-N
XLogP7.40
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.39
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate (CID 156673986) is tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is CN(C)C(=O)c1nc2ccc(-c3cn(COCC[Si](C)(C)C)c4nc(N5[C@@H]6CC[C@H]5CC(NC(=O)OC(C)(C)C)C6)cnc34)c(Cl)c2s1.
What is the InChIKey of tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
The InChIKey is YRTRWHKOMLTMCL-FRIKZZABSA-N. The full InChI is InChI=1S/C34H46ClN7O4SSi/c1-34(2,3)46-33(44)37-20-15-21-9-10-22(16-20)42(21)26-17-36-28-24(18-41(30(28)39-26)19-45-13-14-48(6,7)8)23-11-12-25-29(27(23)35)47-31(38-25)32(43)40(4)5/h11-12,17-18,20-22H,9-10,13-16,19H2,1-8H3,(H,37,44)/t20?,21-,22+.
What are the key properties of tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate?
tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate has a molecular weight of 712.39 g/mol, XLogP of 7.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(dimethylcarbamoyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate is sourced from PubChem (CID 156673986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).