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

C43H64N6O5Si2 — CID 67294527

IUPACtert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C43H64N6O5Si2/c1-43(2,3)54-42(50)48-34-17-18-35(48)25-33(24-34)39-37(28-51-4)41(47(29-52-20-22-55(5,6)7)30-53-21-23-56(8,9)10)49-40(46-39)36(27-45-49)32-16-19-38(44-26-32)31-14-12-11-13-15-31/h11-16,19,26-27,33-35H,17-18,20-25,28-30H2,1-10H3/t33?,34-,35+
InChIKeyQQICFUZXWAZKHA-ULNKKHRMSA-N
MW801.19 g/mol
LogP9.68
Rot. Bonds16

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

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294527) has the molecular formula C43H64N6O5Si2 and a molecular weight of 801.19 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294527
Molecular FormulaC43H64N6O5Si2
Molecular Weight801.19 g/mol
Exact Mass800.45
IUPAC Nametert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOCc1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C43H64N6O5Si2/c1-43(2,3)54-42(50)48-34-17-18-35(48)25-33(24-34)39-37(28-51-4)41(47(29-52-20-22-55(5,6)7)30-53-21-23-56(8,9)10)49-40(46-39)36(27-45-49)32-16-19-38(44-26-32)31-14-12-11-13-15-31/h11-16,19,26-27,33-35H,17-18,20-25,28-30H2,1-10H3/t33?,34-,35+
InChIKeyQQICFUZXWAZKHA-ULNKKHRMSA-N
XLogP9.68
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.19
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294527) is tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COCc1c(C2C[C@H]3CC[C@@H](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 (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QQICFUZXWAZKHA-ULNKKHRMSA-N. The full InChI is InChI=1S/C43H64N6O5Si2/c1-43(2,3)54-42(50)48-34-17-18-35(48)25-33(24-34)39-37(28-51-4)41(47(29-52-20-22-55(5,6)7)30-53-21-23-56(8,9)10)49-40(46-39)36(27-45-49)32-16-19-38(44-26-32)31-14-12-11-13-15-31/h11-16,19,26-27,33-35H,17-18,20-25,28-30H2,1-10H3/t33?,34-,35+.
What are the key properties of tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-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 801.19 g/mol, XLogP of 9.68, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(methoxymethyl)-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 67294527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).