tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate

C35H47N5O5Si — CID 59824850

IUPACtert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)N(C)C)N(C)C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C35H47N5O5Si/c1-35(2,3)45-34(42)39(6)31(33(41)38(4)5)25-15-13-14-24(20-25)26-21-28-30(27-16-11-12-17-29(27)43-7)37-40(32(28)36-22-26)23-44-18-19-46(8,9)10/h11-17,20-22,31H,18-19,23H2,1-10H3
InChIKeyWLMCEIBOGQKCCT-UHFFFAOYSA-N
MW645.88 g/mol
LogP7.08
Rot. Bonds11

About tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 59824850) has the molecular formula C35H47N5O5Si and a molecular weight of 645.88 g/mol. Its IUPAC name is tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate
PubChem CID59824850
Molecular FormulaC35H47N5O5Si
Molecular Weight645.88 g/mol
Exact Mass645.33
IUPAC Nametert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate
SMILESCOc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)N(C)C)N(C)C(=O)OC(C)(C)C)c3)cc12
InChIInChI=1S/C35H47N5O5Si/c1-35(2,3)45-34(42)39(6)31(33(41)38(4)5)25-15-13-14-24(20-25)26-21-28-30(27-16-11-12-17-29(27)43-7)37-40(32(28)36-22-26)23-44-18-19-46(8,9)10/h11-17,20-22,31H,18-19,23H2,1-10H3
InChIKeyWLMCEIBOGQKCCT-UHFFFAOYSA-N
XLogP7.08
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.88
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate (CID 59824850) is tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate is COc1ccccc1-c1nn(COCC[Si](C)(C)C)c2ncc(-c3cccc(C(C(=O)N(C)C)N(C)C(=O)OC(C)(C)C)c3)cc12.
What is the InChIKey of tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is WLMCEIBOGQKCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N5O5Si/c1-35(2,3)45-34(42)39(6)31(33(41)38(4)5)25-15-13-14-24(20-25)26-21-28-30(27-16-11-12-17-29(27)43-7)37-40(32(28)36-22-26)23-44-18-19-46(8,9)10/h11-17,20-22,31H,18-19,23H2,1-10H3.
What are the key properties of tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 645.88 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(dimethylamino)-1-[3-[3-(2-methoxyphenyl)-1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-b]pyridin-5-yl]phenyl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 59824850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).