tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride

C47H58Cl2N4O9Si2 — CID 158552399

IUPACtert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride
SMILESCC(C)(C)OC(=O)N1CCn2ccc3cc(C#C[Si](C)(C)C)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C#C[Si](C)(C)C)cc13)CN(C(=O)OC(C)(C)C)CC2.O=C(Cl)C(=O)Cl
InChIInChI=1S/C24H30N2O5Si.C21H28N2O2Si.C2Cl2O2/c1-24(2,3)31-23(29)26-10-9-25-15-19(21(27)22(28)30-4)18-13-16(8-11-32(5,6)7)12-17(14-26)20(18)25;1-21(2,3)25-20(24)23-11-10-22-9-7-17-13-16(8-12-26(4,5)6)14-18(15-23)19(17)22;3-1(5)2(4)6/h12-13,15H,9-10,14H2,1-7H3;7,9,13-14H,10-11,15H2,1-6H3;
InChIKeyHPWNQZDAGNNDPH-UHFFFAOYSA-N
MW950.08 g/mol
LogP9.11
Rot. Bonds3

About tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride

tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride (PubChem CID 158552399) has the molecular formula C47H58Cl2N4O9Si2 and a molecular weight of 950.08 g/mol. Its IUPAC name is tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride.

Molecular Properties

Compound Nametert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride
PubChem CID158552399
Molecular FormulaC47H58Cl2N4O9Si2
Molecular Weight950.08 g/mol
Exact Mass948.31
IUPAC Nametert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride
SMILESCC(C)(C)OC(=O)N1CCn2ccc3cc(C#C[Si](C)(C)C)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C#C[Si](C)(C)C)cc13)CN(C(=O)OC(C)(C)C)CC2.O=C(Cl)C(=O)Cl
InChIInChI=1S/C24H30N2O5Si.C21H28N2O2Si.C2Cl2O2/c1-24(2,3)31-23(29)26-10-9-25-15-19(21(27)22(28)30-4)18-13-16(8-11-32(5,6)7)12-17(14-26)20(18)25;1-21(2,3)25-20(24)23-11-10-22-9-7-17-13-16(8-12-26(4,5)6)14-18(15-23)19(17)22;3-1(5)2(4)6/h12-13,15H,9-10,14H2,1-7H3;7,9,13-14H,10-11,15H2,1-6H3;
InChIKeyHPWNQZDAGNNDPH-UHFFFAOYSA-N
XLogP9.11
TPSA146.45 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.08
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
The IUPAC name of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride (CID 158552399) is tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride.
What is the SMILES notation for tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
The canonical SMILES for tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride is CC(C)(C)OC(=O)N1CCn2ccc3cc(C#C[Si](C)(C)C)cc(c32)C1.COC(=O)C(=O)c1cn2c3c(cc(C#C[Si](C)(C)C)cc13)CN(C(=O)OC(C)(C)C)CC2.O=C(Cl)C(=O)Cl.
What is the InChIKey of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
The InChIKey is HPWNQZDAGNNDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5Si.C21H28N2O2Si.C2Cl2O2/c1-24(2,3)31-23(29)26-10-9-25-15-19(21(27)22(28)30-4)18-13-16(8-11-32(5,6)7)12-17(14-26)20(18)25;1-21(2,3)25-20(24)23-11-10-22-9-7-17-13-16(8-12-26(4,5)6)14-18(15-23)19(17)22;3-1(5)2(4)6/h12-13,15H,9-10,14H2,1-7H3;7,9,13-14H,10-11,15H2,1-6H3;.
What are the key properties of tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride?
tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride has a molecular weight of 950.08 g/mol, XLogP of 9.11, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methoxy-2-oxoacetyl)-6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;tert-butyl 6-(2-trimethylsilylethynyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraene-10-carboxylate;oxalyl dichloride is sourced from PubChem (CID 158552399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).