tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C34H46N4O6Si — CID 145434916

IUPACtert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)C(CCN(C)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46N4O6Si/c1-33(2,3)43-32(41)38-22-19-27-26(23-38)29(36-35-27)30(39)37(7)21-20-28(31(40)42-8)44-45(34(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,28H,19-23H2,1-8H3,(H,35,36)
InChIKeyUUPHUXZQHBDCAO-UHFFFAOYSA-N
MW634.85 g/mol
LogP4.28
Rot. Bonds9

About tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 145434916) has the molecular formula C34H46N4O6Si and a molecular weight of 634.85 g/mol. Its IUPAC name is tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID145434916
Molecular FormulaC34H46N4O6Si
Molecular Weight634.85 g/mol
Exact Mass634.32
IUPAC Nametert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOC(=O)C(CCN(C)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H46N4O6Si/c1-33(2,3)43-32(41)38-22-19-27-26(23-38)29(36-35-27)30(39)37(7)21-20-28(31(40)42-8)44-45(34(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,28H,19-23H2,1-8H3,(H,35,36)
InChIKeyUUPHUXZQHBDCAO-UHFFFAOYSA-N
XLogP4.28
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.85
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 145434916) is tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is COC(=O)C(CCN(C)C(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is UUPHUXZQHBDCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4O6Si/c1-33(2,3)43-32(41)38-22-19-27-26(23-38)29(36-35-27)30(39)37(7)21-20-28(31(40)42-8)44-45(34(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,28H,19-23H2,1-8H3,(H,35,36).
What are the key properties of tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 634.85 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[tert-butyl(diphenyl)silyl]oxy-4-methoxy-4-oxobutyl]-methylcarbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 145434916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).