tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C45H66N6O5Si2 — CID 66584950

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(OCC)c1c(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C45H66N6O5Si2/c1-12-55-32(2)40-41(35-26-36-19-20-37(27-35)50(36)44(52)56-45(3,4)5)48-42-38(34-18-21-39(46-28-34)33-16-14-13-15-17-33)29-47-51(42)43(40)49(30-53-22-24-57(6,7)8)31-54-23-25-58(9,10)11/h13-18,21,28-29,35-37H,2,12,19-20,22-27,30-31H2,1,3-11H3
InChIKeyRBQPKLBOMUBERJ-UHFFFAOYSA-N
MW827.23 g/mol
LogP10.54
Rot. Bonds17

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 66584950) has the molecular formula C45H66N6O5Si2 and a molecular weight of 827.23 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID66584950
Molecular FormulaC45H66N6O5Si2
Molecular Weight827.23 g/mol
Exact Mass826.46
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESC=C(OCC)c1c(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C45H66N6O5Si2/c1-12-55-32(2)40-41(35-26-36-19-20-37(27-35)50(36)44(52)56-45(3,4)5)48-42-38(34-18-21-39(46-28-34)33-16-14-13-15-17-33)29-47-51(42)43(40)49(30-53-22-24-57(6,7)8)31-54-23-25-58(9,10)11/h13-18,21,28-29,35-37H,2,12,19-20,22-27,30-31H2,1,3-11H3
InChIKeyRBQPKLBOMUBERJ-UHFFFAOYSA-N
XLogP10.54
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.23
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 66584950) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(OCC)c1c(C2CC3CCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RBQPKLBOMUBERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O5Si2/c1-12-55-32(2)40-41(35-26-36-19-20-37(27-35)50(36)44(52)56-45(3,4)5)48-42-38(34-18-21-39(46-28-34)33-16-14-13-15-17-33)29-47-51(42)43(40)49(30-53-22-24-57(6,7)8)31-54-23-25-58(9,10)11/h13-18,21,28-29,35-37H,2,12,19-20,22-27,30-31H2,1,3-11H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 827.23 g/mol, XLogP of 10.54, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 66584950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).