potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate

C40H61KN6O7Si2 — CID 67294924

IUPACpotassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESC=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(C(=O)[O-])nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.[K+]
InChIInChI=1S/C40H62N6O7Si2.K/c1-12-52-27(2)34-35(29-21-30-14-15-31(22-29)45(30)39(49)53-40(3,4)5)43-36-32(28-13-16-33(38(47)48)41-23-28)24-42-46(36)37(34)44(25-50-17-19-54(6,7)8)26-51-18-20-55(9,10)11;/h13,16,23-24,29-31H,2,12,14-15,17-22,25-26H2,1,3-11H3,(H,47,48);/q;+1/p-1/t29?,30-,31+;
InChIKeyXTXBPRXDEAHNSW-CYMSSWCSSA-M
MW833.23 g/mol
LogP4.24
Rot. Bonds17

About potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate

potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate (PubChem CID 67294924) has the molecular formula C40H61KN6O7Si2 and a molecular weight of 833.23 g/mol. Its IUPAC name is potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate.

Molecular Properties

Compound Namepotassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
PubChem CID67294924
Molecular FormulaC40H61KN6O7Si2
Molecular Weight833.23 g/mol
Exact Mass832.38
IUPAC Namepotassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
SMILESC=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(C(=O)[O-])nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.[K+]
InChIInChI=1S/C40H62N6O7Si2.K/c1-12-52-27(2)34-35(29-21-30-14-15-31(22-29)45(30)39(49)53-40(3,4)5)43-36-32(28-13-16-33(38(47)48)41-23-28)24-42-46(36)37(34)44(25-50-17-19-54(6,7)8)26-51-18-20-55(9,10)11;/h13,16,23-24,29-31H,2,12,14-15,17-22,25-26H2,1,3-11H3,(H,47,48);/q;+1/p-1/t29?,30-,31+;
InChIKeyXTXBPRXDEAHNSW-CYMSSWCSSA-M
XLogP4.24
TPSA143.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.23
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

Analyze potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The IUPAC name of potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate (CID 67294924) is potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate.
What is the SMILES notation for potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The canonical SMILES for potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate is C=C(OCC)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(C(=O)[O-])nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.[K+].
What is the InChIKey of potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
The InChIKey is XTXBPRXDEAHNSW-CYMSSWCSSA-M. The full InChI is InChI=1S/C40H62N6O7Si2.K/c1-12-52-27(2)34-35(29-21-30-14-15-31(22-29)45(30)39(49)53-40(3,4)5)43-36-32(28-13-16-33(38(47)48)41-23-28)24-42-46(36)37(34)44(25-50-17-19-54(6,7)8)26-51-18-20-55(9,10)11;/h13,16,23-24,29-31H,2,12,14-15,17-22,25-26H2,1,3-11H3,(H,47,48);/q;+1/p-1/t29?,30-,31+;.
What are the key properties of potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate?
potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate has a molecular weight of 833.23 g/mol, XLogP of 4.24, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 67294924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).