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

C34H44ClN7O3Si — CID 175930920

IUPACtert-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
SMILESCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(C5[C@@H]6CCN5C[C@H](C(=O)OC(C)(C)C)C6)n5ccnc5c34)ccc2n1
InChIInChI=1S/C34H44ClN7O3Si/c1-34(2,3)45-33(43)22-16-21-10-12-40(17-22)29(21)32-37-31-27(30-36-11-13-42(30)32)24(19-41(31)20-44-14-15-46(5,6)7)23-8-9-26-25(28(23)35)18-39(4)38-26/h8-9,11,13,18-19,21-22,29H,10,12,14-17,20H2,1-7H3/t21-,22-,29?/m1/s1
InChIKeyBJKFZRCMYWRSFR-ZNRVYKQOSA-N
MW662.31 g/mol
LogP6.93
Rot. Bonds8

About 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

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 (PubChem CID 175930920) has the molecular formula C34H44ClN7O3Si and a molecular weight of 662.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID175930920
Molecular FormulaC34H44ClN7O3Si
Molecular Weight662.31 g/mol
Exact Mass661.30
IUPAC Nametert-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
SMILESCn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(C5[C@@H]6CCN5C[C@H](C(=O)OC(C)(C)C)C6)n5ccnc5c34)ccc2n1
InChIInChI=1S/C34H44ClN7O3Si/c1-34(2,3)45-33(43)22-16-21-10-12-40(17-22)29(21)32-37-31-27(30-36-11-13-42(30)32)24(19-41(31)20-44-14-15-46(5,6)7)23-8-9-26-25(28(23)35)18-39(4)38-26/h8-9,11,13,18-19,21-22,29H,10,12,14-17,20H2,1-7H3/t21-,22-,29?/m1/s1
InChIKeyBJKFZRCMYWRSFR-ZNRVYKQOSA-N
XLogP6.93
TPSA91.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.31
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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 (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 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 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
5-(4-chloro-2-methylindazol-5-yl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-one
CID 175618816
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
tert-butyl N-[8-[7-[4-chloro-2-[2-(dimethylamino)-2-oxoethyl]indazol-5-yl]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 175800402
2-[[3-chloro-7-(4-chloro-2-methylindazol-5-yl)pyrrolo[2,3-b]pyrazin-5-yl]methoxy]ethyl-trimethylsilane;2-[(3-chloro-7-iodopyrrolo[2,3-b]pyrazin-5-yl)methoxy]ethyl-trimethylsilane
CID 167589284
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc2c(Cl)c(-c3cn(COCC[Si](C)(C)C)c4nc(C5[C@@H]6CCN5C[C@H](C(=O)OC(C)(C)C)C6)n5ccnc5c34)ccc2n1.
What is the InChIKey of 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?
The InChIKey is BJKFZRCMYWRSFR-ZNRVYKQOSA-N. The full InChI is InChI=1S/C34H44ClN7O3Si/c1-34(2,3)45-33(43)22-16-21-10-12-40(17-22)29(21)32-37-31-27(30-36-11-13-42(30)32)24(19-41(31)20-44-14-15-46(5,6)7)23-8-9-26-25(28(23)35)18-39(4)38-26/h8-9,11,13,18-19,21-22,29H,10,12,14-17,20H2,1-7H3/t21-,22-,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 662.31 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175930920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).