tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate

C30H44Cl2N4O4Si — CID 90426084

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate
SMILESCC(C)n1ncc2c(Cl)cc(-c3cc(Cl)cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21
InChIInChI=1S/C30H44Cl2N4O4Si/c1-19(2)36-27-24(16-33-36)25(32)15-26(34-27)20-12-21(31)14-22(13-20)38-18-23(40-41(10,11)30(6,7)8)17-35(9)28(37)39-29(3,4)5/h12-16,19,23H,17-18H2,1-11H3
InChIKeyNLNIQXAJFZJAMR-UHFFFAOYSA-N
MW623.70 g/mol
LogP8.62
Rot. Bonds9

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate

tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate (PubChem CID 90426084) has the molecular formula C30H44Cl2N4O4Si and a molecular weight of 623.70 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate
PubChem CID90426084
Molecular FormulaC30H44Cl2N4O4Si
Molecular Weight623.70 g/mol
Exact Mass622.25
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate
SMILESCC(C)n1ncc2c(Cl)cc(-c3cc(Cl)cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21
InChIInChI=1S/C30H44Cl2N4O4Si/c1-19(2)36-27-24(16-33-36)25(32)15-26(34-27)20-12-21(31)14-22(13-20)38-18-23(40-41(10,11)30(6,7)8)17-35(9)28(37)39-29(3,4)5/h12-16,19,23H,17-18H2,1-11H3
InChIKeyNLNIQXAJFZJAMR-UHFFFAOYSA-N
XLogP8.62
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.70
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate (CID 90426084) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate is CC(C)n1ncc2c(Cl)cc(-c3cc(Cl)cc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c3)nc21.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate?
The InChIKey is NLNIQXAJFZJAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44Cl2N4O4Si/c1-19(2)36-27-24(16-33-36)25(32)15-26(34-27)20-12-21(31)14-22(13-20)38-18-23(40-41(10,11)30(6,7)8)17-35(9)28(37)39-29(3,4)5/h12-16,19,23H,17-18H2,1-11H3.
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate?
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate has a molecular weight of 623.70 g/mol, XLogP of 8.62, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-chloro-5-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90426084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).