tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate

C35H46ClN7O4Si — CID 166027174

IUPACtert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate
SMILES[C-]#[N+]c1c2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(C5[C@H]6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)ccc2nn1CC
InChIInChI=1S/C35H46ClN7O4Si/c1-10-43-30(37-5)28-24(40-43)14-13-21(29(28)36)23-18-42(19-46-15-16-48(7,8)9)32-27(23)33(44)41(6)31(39-32)26-20-11-12-22(26)25(17-20)38-34(45)47-35(2,3)4/h13-14,18,20,22,25-26H,10-12,15-17,19H2,1-4,6-9H3,(H,38,45)/t20-,22+,25+,26?/m0/s1
InChIKeyCFWWUQDTZUAOCA-XMHDKTCHSA-N
MW692.34 g/mol
LogP7.69
Rot. Bonds9

About tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 166027174) has the molecular formula C35H46ClN7O4Si and a molecular weight of 692.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID166027174
Molecular FormulaC35H46ClN7O4Si
Molecular Weight692.34 g/mol
Exact Mass691.31
IUPAC Nametert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate
SMILES[C-]#[N+]c1c2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(C5[C@H]6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)ccc2nn1CC
InChIInChI=1S/C35H46ClN7O4Si/c1-10-43-30(37-5)28-24(40-43)14-13-21(29(28)36)23-18-42(19-46-15-16-48(7,8)9)32-27(23)33(44)41(6)31(39-32)26-20-11-12-22(26)25(17-20)38-34(45)47-35(2,3)4/h13-14,18,20,22,25-26H,10-12,15-17,19H2,1-4,6-9H3,(H,38,45)/t20-,22+,25+,26?/m0/s1
InChIKeyCFWWUQDTZUAOCA-XMHDKTCHSA-N
XLogP7.69
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.34
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R,2R,4S)-7-[5-[3,4-dichloro-2-(fluoromethyl)indazol-5-yl]-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 166027254
tert-butyl N-[1-[5-(4-chloro-2-ethylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]azepan-4-yl]carbamate
CID 166027244
tert-butyl N-[(1R,2R,4S)-7-[5-(5-chloro-3-methoxyquinoxalin-6-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 153396995
tert-butyl N-[8-[7-(5-chloro-2,3-dimethyl-4-oxoquinazolin-6-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800363
tert-butyl N-[(1R,2S,3S,5S)-8-[7-(3,4-dichloro-2-methylindazol-5-yl)-2-(hydroxymethyl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 155673139
tert-butyl 8-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 153396990
tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
CID 172719925
tert-butyl (3S)-4-[5-(4-chloro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate
CID 166027150
tert-butyl N-[(1R,5S)-8-[7-(4-chloro-2-methylindazol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 156674008
tert-butyl (3R,5S)-8-[12-(4-chloro-2-methylindazol-5-yl)-10-(2-trimethylsilylethoxymethyl)-3,6,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-yl]-1-azabicyclo[3.2.1]octane-3-carboxylate
CID 175930920
tert-butyl 9-[5-(3-chloro-4-fluoro-2-methylindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 166027199
tert-butyl N-[(3R,4S)-1-[7-(4-chloro-2-methyl-1-oxo-3H-isoindol-5-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-3-fluoropiperidin-4-yl]carbamate
CID 155673229

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate (CID 166027174) is tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate is [C-]#[N+]c1c2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(C5[C@H]6CC[C@@H]5[C@H](NC(=O)OC(C)(C)C)C6)n(C)c(=O)c34)ccc2nn1CC.
What is the InChIKey of tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is CFWWUQDTZUAOCA-XMHDKTCHSA-N. The full InChI is InChI=1S/C35H46ClN7O4Si/c1-10-43-30(37-5)28-24(40-43)14-13-21(29(28)36)23-18-42(19-46-15-16-48(7,8)9)32-27(23)33(44)41(6)31(39-32)26-20-11-12-22(26)25(17-20)38-34(45)47-35(2,3)4/h13-14,18,20,22,25-26H,10-12,15-17,19H2,1-4,6-9H3,(H,38,45)/t20-,22+,25+,26?/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 692.34 g/mol, XLogP of 7.69, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,4S)-7-[5-(4-chloro-2-ethyl-3-isocyanoindazol-5-yl)-3-methyl-4-oxo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 166027174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).