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

C27H38N4O2Si — CID 135961209

IUPAC7,7-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
SMILESCCC1(CC)C(=O)N(C)c2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4
InChIInChI=1S/C27H38N4O2Si/c1-7-27(8-2)21-15-22-20(14-23(21)30(3)26(27)32)19-11-9-10-18-16-31(29-24(18)25(19)28-22)17-33-12-13-34(4,5)6/h14-16,28H,7-13,17H2,1-6H3
InChIKeyUNLBKXUPUPBYPP-UHFFFAOYSA-N
MW478.71 g/mol
LogP5.87
Rot. Bonds7

About 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

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 (PubChem CID 135961209) has the molecular formula C27H38N4O2Si and a molecular weight of 478.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,7-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
PubChem CID135961209
Molecular FormulaC27H38N4O2Si
Molecular Weight478.71 g/mol
Exact Mass478.28
IUPAC Name7,7-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
SMILESCCC1(CC)C(=O)N(C)c2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4
InChIInChI=1S/C27H38N4O2Si/c1-7-27(8-2)21-15-22-20(14-23(21)30(3)26(27)32)19-11-9-10-18-16-31(29-24(18)25(19)28-22)17-33-12-13-34(4,5)6/h14-16,28H,7-13,17H2,1-6H3
InChIKeyUNLBKXUPUPBYPP-UHFFFAOYSA-N
XLogP5.87
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.71
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 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 with MolForge

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Related Compounds

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
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-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
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
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
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
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
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
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
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
N-cyclopropyl-2-(7,7-diethyl-6-oxo-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-5-yl)acetamide
CID 135961182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)C(=O)N(C)c2cc3c4c([nH]c3cc21)-c1nn(COCC[Si](C)(C)C)cc1CCC4.
What is the InChIKey of 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?
The InChIKey is UNLBKXUPUPBYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O2Si/c1-7-27(8-2)21-15-22-20(14-23(21)30(3)26(27)32)19-11-9-10-18-16-31(29-24(18)25(19)28-22)17-33-12-13-34(4,5)6/h14-16,28H,7-13,17H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 478.71 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135961209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).