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

C33H51N5O6Si — CID 90425232

IUPACtert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCCOC(=O)Nc1cc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C33H51N5O6Si/c1-13-41-30(39)36-28-18-27(35-29-26(28)19-34-38(29)22(2)3)23-15-14-16-24(17-23)42-21-25(44-45(11,12)33(7,8)9)20-37(10)31(40)43-32(4,5)6/h14-19,22,25H,13,20-21H2,1-12H3,(H,35,36,39)
InChIKeyBHOSZQPTSIKHJM-UHFFFAOYSA-N
MW641.89 g/mol
LogP7.88
Rot. Bonds11

About tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-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-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate (PubChem CID 90425232) has the molecular formula C33H51N5O6Si and a molecular weight of 641.89 g/mol. Its IUPAC name is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-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-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
PubChem CID90425232
Molecular FormulaC33H51N5O6Si
Molecular Weight641.89 g/mol
Exact Mass641.36
IUPAC Nametert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate
SMILESCCOC(=O)Nc1cc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc2c1cnn2C(C)C
InChIInChI=1S/C33H51N5O6Si/c1-13-41-30(39)36-28-18-27(35-29-26(28)19-34-38(29)22(2)3)23-15-14-16-24(17-23)42-21-25(44-45(11,12)33(7,8)9)20-37(10)31(40)43-32(4,5)6/h14-19,22,25H,13,20-21H2,1-12H3,(H,35,36,39)
InChIKeyBHOSZQPTSIKHJM-UHFFFAOYSA-N
XLogP7.88
TPSA117.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.89
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[4-(ethoxycarbonylamino)-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-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate (CID 90425232) is tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-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-[4-(ethoxycarbonylamino)-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-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate is CCOC(=O)Nc1cc(-c2cccc(OCC(CN(C)C(=O)OC(C)(C)C)O[Si](C)(C)C(C)(C)C)c2)nc2c1cnn2C(C)C.
What is the InChIKey of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate?
The InChIKey is BHOSZQPTSIKHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O6Si/c1-13-41-30(39)36-28-18-27(35-29-26(28)19-34-38(29)22(2)3)23-15-14-16-24(17-23)42-21-25(44-45(11,12)33(7,8)9)20-37(10)31(40)43-32(4,5)6/h14-19,22,25H,13,20-21H2,1-12H3,(H,35,36,39).
What are the key properties of tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-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-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate has a molecular weight of 641.89 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxy-3-[3-[4-(ethoxycarbonylamino)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 90425232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).