diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate

C23H28N4O6Si — CID 135015762

IUPACdiethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
SMILESCCOC(=O)[C@@]12NC(=O)N3Cc4cccc(C#C[Si](C)(C)C)c4CN(C(=O)N1)[C@]32C(=O)OCC
InChIInChI=1S/C23H28N4O6Si/c1-6-32-18(28)22-23(19(29)33-7-2)26(20(30)24-22)13-16-10-8-9-15(11-12-34(3,4)5)17(16)14-27(23)21(31)25-22/h8-10H,6-7,13-14H2,1-5H3,(H,24,30)(H,25,31)/t22-,23+/m1/s1
InChIKeyCXEYJWPZAPLZRS-PKTZIBPZSA-N
MW484.59 g/mol
LogP1.50
Rot. Bonds4

About diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate

diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate (PubChem CID 135015762) has the molecular formula C23H28N4O6Si and a molecular weight of 484.59 g/mol. Its IUPAC name is diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate.

Molecular Properties

Compound Namediethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
PubChem CID135015762
Molecular FormulaC23H28N4O6Si
Molecular Weight484.59 g/mol
Exact Mass484.18
IUPAC Namediethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
SMILESCCOC(=O)[C@@]12NC(=O)N3Cc4cccc(C#C[Si](C)(C)C)c4CN(C(=O)N1)[C@]32C(=O)OCC
InChIInChI=1S/C23H28N4O6Si/c1-6-32-18(28)22-23(19(29)33-7-2)26(20(30)24-22)13-16-10-8-9-15(11-12-34(3,4)5)17(16)14-27(23)21(31)25-22/h8-10H,6-7,13-14H2,1-5H3,(H,24,30)(H,25,31)/t22-,23+/m1/s1
InChIKeyCXEYJWPZAPLZRS-PKTZIBPZSA-N
XLogP1.50
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate with MolForge

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Related Compounds

diethyl 11,15-dioxo-4,7-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate;N,N-dimethylformamide
CID 139197351
diethyl (13S,16R)-5,6-dimethyl-4-nitro-11,15-dioxo-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate
CID 135016289
dipropyl 11,15-dioxo-4,7-bis(2-pyridin-4-ylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3,5,7-triene-13,16-dicarboxylate
CID 101487960
tetraethyl (4S,5R,22S,25R)-9-bromo-12-methoxy-16,20,24,26-tetraoxo-1,3,6,15,17,19,21,23-octazaheptacyclo[17.5.1.13,6.04,17.05,15.08,13.022,25]hexacosa-8,10,12-triene-4,5,22,25-tetracarboxylate
CID 70928384
ethyl 3-methyl-4-(2-trimethylsilylethynyl)-1-benzofuran-2-carboxylate
CID 68715444
ethyl 2-[2-(2-trimethylsilylethynyl)phenoxy]acetate
CID 57415176
ethyl 1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 126758255
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
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ethyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 19828516
ethyl 2,6-bis(2-trimethylsilylethynyl)pyridine-4-carboxylate
CID 155292927
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Frequently Asked Questions

What is the IUPAC name of diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
The IUPAC name of diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate (CID 135015762) is diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate.
What is the SMILES notation for diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
The canonical SMILES for diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate is CCOC(=O)[C@@]12NC(=O)N3Cc4cccc(C#C[Si](C)(C)C)c4CN(C(=O)N1)[C@]32C(=O)OCC.
What is the InChIKey of diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
The InChIKey is CXEYJWPZAPLZRS-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H28N4O6Si/c1-6-32-18(28)22-23(19(29)33-7-2)26(20(30)24-22)13-16-10-8-9-15(11-12-34(3,4)5)17(16)14-27(23)21(31)25-22/h8-10H,6-7,13-14H2,1-5H3,(H,24,30)(H,25,31)/t22-,23+/m1/s1.
What are the key properties of diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate?
diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate has a molecular weight of 484.59 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (13S,16R)-11,15-dioxo-4-(2-trimethylsilylethynyl)-1,10,12,14-tetrazatetracyclo[8.5.1.03,8.013,16]hexadeca-3(8),4,6-triene-13,16-dicarboxylate is sourced from PubChem (CID 135015762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).