5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one

C28H38N4O3Si — CID 135961426

IUPAC5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one
SMILESCCN1C(=O)C2(CCOCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
InChIInChI=1S/C28H38N4O3Si/c1-5-32-24-15-21-20-8-6-7-19-17-31(18-35-13-14-36(2,3)4)30-25(19)26(20)29-23(21)16-22(24)28(27(32)33)9-11-34-12-10-28/h15-17,29H,5-14,18H2,1-4H3
InChIKeyWCMHDVKROBVXAG-UHFFFAOYSA-N
MW506.72 g/mol
LogP5.25
Rot. Bonds6

About 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one

5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one (PubChem CID 135961426) has the molecular formula C28H38N4O3Si and a molecular weight of 506.72 g/mol. Its IUPAC name is 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one.

Molecular Properties

Compound Name5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one
PubChem CID135961426
Molecular FormulaC28H38N4O3Si
Molecular Weight506.72 g/mol
Exact Mass506.27
IUPAC Name5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one
SMILESCCN1C(=O)C2(CCOCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4
InChIInChI=1S/C28H38N4O3Si/c1-5-32-24-15-21-20-8-6-7-19-17-31(18-35-13-14-36(2,3)4)30-25(19)26(20)29-23(21)16-22(24)28(27(32)33)9-11-34-12-10-28/h15-17,29H,5-14,18H2,1-4H3
InChIKeyWCMHDVKROBVXAG-UHFFFAOYSA-N
XLogP5.25
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-1'-methyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-piperidine]-6-one
CID 135961433
5-ethyl-1'-methylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,4'-piperidine]-6-one;2-[5-ethyl-7-(2-methylsulfonyloxyethyl)-6-oxo-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]ethyl methanesulfonate;5-ethyl-1'-methyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-piperidine]-6-one;oxolane
CID 159752508
7,7-dimethyl-5-prop-2-enyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135961213
7,7-diethyl-5-methyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135961209
7,7-diethyl-5-prop-2-enyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 135961319
ethyl 2-[6-oxo-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]acetate
CID 135961380
ethyl 2-[7-(2-ethoxy-2-oxoethyl)-6-oxo-5-prop-2-enyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-7-yl]acetate
CID 135961393
4-(2-chloroethyl)morpholine;7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;5-(2-morpholin-4-ylethyl)-7,7-dipropyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;5-(2-morpholin-4-ylethyl)-7,7-dipropyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one
CID 159587275
5-ethylspiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaene-7,1'-cyclohexane]-6-one
CID 135961270
7,7-dimethyl-5-(3-morpholin-4-ylpropyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one;7,7-dimethyl-5-(3-morpholin-4-ylpropyl)-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;3-[7,7-dimethyl-6-oxo-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-5-yl]propyl 4-methylbenzenesulfonate;5-(3-hydroxypropyl)-7,7-dimethyl-15-(2-trimethylsilylethoxymethyl)-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaen-6-one;methane;morpholine
CID 157135976
7,7-diethyl-5-[2-(2-methoxyethoxy)ethyl]-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 135961247
ethanol;13,13,15-triethyl-9,15-diazatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraene-7,14-dione;5,7,7-triethyl-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-6-one
CID 157359435

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one?
The IUPAC name of 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one (CID 135961426) is 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one.
What is the SMILES notation for 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one?
The canonical SMILES for 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one is CCN1C(=O)C2(CCOCC2)c2cc3[nH]c4c(c3cc21)CCCc1cn(COCC[Si](C)(C)C)nc1-4.
What is the InChIKey of 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one?
The InChIKey is WCMHDVKROBVXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3Si/c1-5-32-24-15-21-20-8-6-7-19-17-31(18-35-13-14-36(2,3)4)30-25(19)26(20)29-23(21)16-22(24)28(27(32)33)9-11-34-12-10-28/h15-17,29H,5-14,18H2,1-4H3.
What are the key properties of 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one?
5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one has a molecular weight of 506.72 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-15-(2-trimethylsilylethoxymethyl)spiro[5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13,16-hexaene-7,4'-oxane]-6-one is sourced from PubChem (CID 135961426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).