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

C37H58N6O6Si2 — CID 67294452

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc23)cn1
InChIInChI=1S/C37H58N6O6Si2/c1-37(2,3)49-36(45)42-28-12-13-29(42)20-27(19-28)32-21-33(41(24-47-15-17-50(5,6)7)25-48-16-18-51(8,9)10)43-34(40-32)30(23-39-43)26-11-14-31(38-22-26)35(44)46-4/h11,14,21-23,27-29H,12-13,15-20,24-25H2,1-10H3
InChIKeyCGNIPYAKRAOPJT-UHFFFAOYSA-N
MW739.08 g/mol
LogP7.65
Rot. Bonds14

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-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]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67294452) has the molecular formula C37H58N6O6Si2 and a molecular weight of 739.08 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-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]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67294452
Molecular FormulaC37H58N6O6Si2
Molecular Weight739.08 g/mol
Exact Mass738.40
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCOC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc23)cn1
InChIInChI=1S/C37H58N6O6Si2/c1-37(2,3)49-36(45)42-28-12-13-29(42)20-27(19-28)32-21-33(41(24-47-15-17-50(5,6)7)25-48-16-18-51(8,9)10)43-34(40-32)30(23-39-43)26-11-14-31(38-22-26)35(44)46-4/h11,14,21-23,27-29H,12-13,15-20,24-25H2,1-10H3
InChIKeyCGNIPYAKRAOPJT-UHFFFAOYSA-N
XLogP7.65
TPSA120.62 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.08
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-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]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 67294452) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-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]-3-(6-methoxycarbonyl-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]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is COC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CGNIPYAKRAOPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N6O6Si2/c1-37(2,3)49-36(45)42-28-12-13-29(42)20-27(19-28)32-21-33(41(24-47-15-17-50(5,6)7)25-48-16-18-51(8,9)10)43-34(40-32)30(23-39-43)26-11-14-31(38-22-26)35(44)46-4/h11,14,21-23,27-29H,12-13,15-20,24-25H2,1-10H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-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]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 739.08 g/mol, XLogP of 7.65, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).