tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C33H41N7O4Si — CID 171614738

IUPACtert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc3n2COCC[Si](C)(C)C)on1
InChIInChI=1S/C33H41N7O4Si/c1-21-12-28(44-37-21)27-14-26-30(23(15-34)17-36-31(26)39(27)20-42-10-11-45(5,6)7)22-8-9-29(35-16-22)38-18-24-13-25(19-38)40(24)32(41)43-33(2,3)4/h8-9,12,14,16-17,24-25H,10-11,13,18-20H2,1-7H3
InChIKeyKPKSHYDTQXJSQU-UHFFFAOYSA-N
MW627.82 g/mol
LogP6.44
Rot. Bonds8

About tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 171614738) has the molecular formula C33H41N7O4Si and a molecular weight of 627.82 g/mol. Its IUPAC name is tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
PubChem CID171614738
Molecular FormulaC33H41N7O4Si
Molecular Weight627.82 g/mol
Exact Mass627.30
IUPAC Nametert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
SMILESCc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc3n2COCC[Si](C)(C)C)on1
InChIInChI=1S/C33H41N7O4Si/c1-21-12-28(44-37-21)27-14-26-30(23(15-34)17-36-31(26)39(27)20-42-10-11-45(5,6)7)22-8-9-29(35-16-22)38-18-24-13-25(19-38)40(24)32(41)43-33(2,3)4/h8-9,12,14,16-17,24-25H,10-11,13,18-20H2,1-7H3
InChIKeyKPKSHYDTQXJSQU-UHFFFAOYSA-N
XLogP6.44
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate with MolForge

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Related Compounds

4-[6-[6-[(5-fluoro-2-hydroxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614924
Methyl 4-[1-[cyclobutyl(pyridin-2-yl)methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyridine-2-carboxylate
CID 162185044
4-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-2-(3-methyl-1,2-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
CID 171614803
tert-butyl (3R,4R)-3-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]-4-methoxypiperidine-1-carboxylate
CID 163459246
1-O-tert-butyl 3-O-methyl (3R,5S)-5-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]-5-methylpyrimidin-2-yl]amino]piperidine-1,3-dicarboxylate
CID 167595174

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The IUPAC name of tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 171614738) is tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is Cc1cc(-c2cc3c(-c4ccc(N5CC6CC(C5)N6C(=O)OC(C)(C)C)nc4)c(C#N)cnc3n2COCC[Si](C)(C)C)on1.
What is the InChIKey of tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
The InChIKey is KPKSHYDTQXJSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O4Si/c1-21-12-28(44-37-21)27-14-26-30(23(15-34)17-36-31(26)39(27)20-42-10-11-45(5,6)7)22-8-9-29(35-16-22)38-18-24-13-25(19-38)40(24)32(41)43-33(2,3)4/h8-9,12,14,16-17,24-25H,10-11,13,18-20H2,1-7H3.
What are the key properties of tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?
tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 627.82 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[5-cyano-2-(3-methyl-1,2-oxazol-5-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 171614738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).