tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C39H52N6O5Si — CID 66587112

IUPACtert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1NCOCC[Si](C)(C)C
InChIInChI=1S/C39H52N6O5Si/c1-9-49-26(2)34-35(29-19-30-23-48-24-31(20-29)44(30)38(46)50-39(3,4)5)43-36-32(28-15-16-33(40-21-28)27-13-11-10-12-14-27)22-42-45(36)37(34)41-25-47-17-18-51(6,7)8/h10-16,21-22,29-31,41H,2,9,17-20,23-25H2,1,3-8H3
InChIKeyOKCKIVIKSQOZPU-UHFFFAOYSA-N
MW712.97 g/mol
LogP8.07
Rot. Bonds12

About tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 66587112) has the molecular formula C39H52N6O5Si and a molecular weight of 712.97 g/mol. Its IUPAC name is tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID66587112
Molecular FormulaC39H52N6O5Si
Molecular Weight712.97 g/mol
Exact Mass712.38
IUPAC Nametert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESC=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1NCOCC[Si](C)(C)C
InChIInChI=1S/C39H52N6O5Si/c1-9-49-26(2)34-35(29-19-30-23-48-24-31(20-29)44(30)38(46)50-39(3,4)5)43-36-32(28-15-16-33(40-21-28)27-13-11-10-12-14-27)22-42-45(36)37(34)41-25-47-17-18-51(6,7)8/h10-16,21-22,29-31,41H,2,9,17-20,23-25H2,1,3-8H3
InChIKeyOKCKIVIKSQOZPU-UHFFFAOYSA-N
XLogP8.07
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.97
LogP ≤ 58.07
H-Bond Donors ≤ 51
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 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 66587112) is tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is C=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1NCOCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OKCKIVIKSQOZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N6O5Si/c1-9-49-26(2)34-35(29-19-30-23-48-24-31(20-29)44(30)38(46)50-39(3,4)5)43-36-32(28-15-16-33(40-21-28)27-13-11-10-12-14-27)22-42-45(36)37(34)41-25-47-17-18-51(6,7)8/h10-16,21-22,29-31,41H,2,9,17-20,23-25H2,1,3-8H3.
What are the key properties of tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 712.97 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 66587112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).