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

C33H45ClN6O4SSi — CID 156674010

IUPACtert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCOCc1nc2ccc(-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/C33H45ClN6O4SSi/c1-33(2,3)44-32(41)36-20-14-21-8-9-22(15-20)40(21)26-16-35-29-24(17-39(31(29)38-26)19-43-12-13-46(5,6)7)23-10-11-25-30(28(23)34)45-27(37-25)18-42-4/h10-11,16-17,20-22H,8-9,12-15,18-19H2,1-7H3,(H,36,41)/t20?,21-,22+
InChIKeyRMEYFRIPMMSHFB-FRIKZZABSA-N
MW685.37 g/mol
LogP7.84
Rot. Bonds10

About tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(methoxymethyl)-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-(methoxymethyl)-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 156674010) has the molecular formula C33H45ClN6O4SSi and a molecular weight of 685.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(methoxymethyl)-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-(methoxymethyl)-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 CID156674010
Molecular FormulaC33H45ClN6O4SSi
Molecular Weight685.37 g/mol
Exact Mass684.27
IUPAC Nametert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(methoxymethyl)-1,3-benzothiazol-6-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
SMILESCOCc1nc2ccc(-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/C33H45ClN6O4SSi/c1-33(2,3)44-32(41)36-20-14-21-8-9-22(15-20)40(21)26-16-35-29-24(17-39(31(29)38-26)19-43-12-13-46(5,6)7)23-10-11-25-30(28(23)34)45-27(37-25)18-42-4/h10-11,16-17,20-22H,8-9,12-15,18-19H2,1-7H3,(H,36,41)/t20?,21-,22+
InChIKeyRMEYFRIPMMSHFB-FRIKZZABSA-N
XLogP7.84
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.37
LogP ≤ 57.84
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-(methoxymethyl)-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-(methoxymethyl)-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 156674010) is tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-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 COCc1nc2ccc(-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-(methoxymethyl)-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 RMEYFRIPMMSHFB-FRIKZZABSA-N. The full InChI is InChI=1S/C33H45ClN6O4SSi/c1-33(2,3)44-32(41)36-20-14-21-8-9-22(15-20)40(21)26-16-35-29-24(17-39(31(29)38-26)19-43-12-13-46(5,6)7)23-10-11-25-30(28(23)34)45-27(37-25)18-42-4/h10-11,16-17,20-22H,8-9,12-15,18-19H2,1-7H3,(H,36,41)/t20?,21-,22+.
What are the key properties of tert-butyl N-[(1S,5R)-8-[7-[7-chloro-2-(methoxymethyl)-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-(methoxymethyl)-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 685.37 g/mol, XLogP of 7.84, 10 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-(methoxymethyl)-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 156674010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).