tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

C47H47N7O4Si — CID 67287611

IUPACtert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O[Si](c7ccccc7)(c7ccccc7)C(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C47H47N7O4Si/c1-46(2,3)57-45(56)54-26-23-36-38(29-49-30-40(36)54)37-27-31(17-18-32(37)28-48)42(55)44-50-39-19-20-41(51-43(39)52-44)53-24-21-33(22-25-53)58-59(47(4,5)6,34-13-9-7-10-14-34)35-15-11-8-12-16-35/h7-20,23,26-27,29-30,33H,21-22,24-25H2,1-6H3,(H,50,51,52)
InChIKeyOUXFAFJGOXOOJO-UHFFFAOYSA-N
MW802.02 g/mol
LogP8.41
Rot. Bonds8

About tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate

tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (PubChem CID 67287611) has the molecular formula C47H47N7O4Si and a molecular weight of 802.02 g/mol. Its IUPAC name is tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
PubChem CID67287611
Molecular FormulaC47H47N7O4Si
Molecular Weight802.02 g/mol
Exact Mass801.35
IUPAC Nametert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O[Si](c7ccccc7)(c7ccccc7)C(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21
InChIInChI=1S/C47H47N7O4Si/c1-46(2,3)57-45(56)54-26-23-36-38(29-49-30-40(36)54)37-27-31(17-18-32(37)28-48)42(55)44-50-39-19-20-41(51-43(39)52-44)53-24-21-33(22-25-53)58-59(47(4,5)6,34-13-9-7-10-14-34)35-15-11-8-12-16-35/h7-20,23,26-27,29-30,33H,21-22,24-25H2,1-6H3,(H,50,51,52)
InChIKeyOUXFAFJGOXOOJO-UHFFFAOYSA-N
XLogP8.41
TPSA139.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.02
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate (CID 67287611) is tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is CC(C)(C)OC(=O)n1ccc2c(-c3cc(C(=O)c4nc5nc(N6CCC(O[Si](c7ccccc7)(c7ccccc7)C(C)(C)C)CC6)ccc5[nH]4)ccc3C#N)cncc21.
What is the InChIKey of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
The InChIKey is OUXFAFJGOXOOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N7O4Si/c1-46(2,3)57-45(56)54-26-23-36-38(29-49-30-40(36)54)37-27-31(17-18-32(37)28-48)42(55)44-50-39-19-20-41(51-43(39)52-44)53-24-21-33(22-25-53)58-59(47(4,5)6,34-13-9-7-10-14-34)35-15-11-8-12-16-35/h7-20,23,26-27,29-30,33H,21-22,24-25H2,1-6H3,(H,50,51,52).
What are the key properties of tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate?
tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate has a molecular weight of 802.02 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[5-[4-[tert-butyl(diphenyl)silyl]oxypiperidin-1-yl]-1H-imidazo[4,5-b]pyridine-2-carbonyl]-2-cyanophenyl]pyrrolo[2,3-c]pyridine-1-carboxylate is sourced from PubChem (CID 67287611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).