(1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide

C34H53BrN2O4Si2 — CID 10985317

IUPAC(1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide
SMILESC=C[C@]12C(=O)N(C)[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@H]1CC=C(C(=O)N(COCC[Si](C)(C)C)c1ccccc1Br)[C@@H]32
InChIInChI=1S/C34H53BrN2O4Si2/c1-12-34-26-18-17-24(31(38)37(22-40-19-20-42(7,8)9)28-16-14-13-15-27(28)35)29(34)30(36(6)32(34)39)25(26)21-41-43(10,11)33(4,5)23(2)3/h12-17,23,25-26,29-30H,1,18-22H2,2-11H3/t25-,26+,29-,30+,34-/m0/s1
InChIKeyQGNBTTQKPOHARF-JAVJNDOYSA-N
MW689.88 g/mol
LogP7.96
Rot. Bonds13

About (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide

(1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide (PubChem CID 10985317) has the molecular formula C34H53BrN2O4Si2 and a molecular weight of 689.88 g/mol. Its IUPAC name is (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name(1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide
PubChem CID10985317
Molecular FormulaC34H53BrN2O4Si2
Molecular Weight689.88 g/mol
Exact Mass688.27
IUPAC Name(1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide
SMILESC=C[C@]12C(=O)N(C)[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@H]1CC=C(C(=O)N(COCC[Si](C)(C)C)c1ccccc1Br)[C@@H]32
InChIInChI=1S/C34H53BrN2O4Si2/c1-12-34-26-18-17-24(31(38)37(22-40-19-20-42(7,8)9)28-16-14-13-15-27(28)35)29(34)30(36(6)32(34)39)25(26)21-41-43(10,11)33(4,5)23(2)3/h12-17,23,25-26,29-30H,1,18-22H2,2-11H3/t25-,26+,29-,30+,34-/m0/s1
InChIKeyQGNBTTQKPOHARF-JAVJNDOYSA-N
XLogP7.96
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.88
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide?
The IUPAC name of (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide (CID 10985317) is (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide.
What is the SMILES notation for (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide?
The canonical SMILES for (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide is C=C[C@]12C(=O)N(C)[C@@H]3[C@@H](CO[Si](C)(C)C(C)(C)C(C)C)[C@H]1CC=C(C(=O)N(COCC[Si](C)(C)C)c1ccccc1Br)[C@@H]32.
What is the InChIKey of (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide?
The InChIKey is QGNBTTQKPOHARF-JAVJNDOYSA-N. The full InChI is InChI=1S/C34H53BrN2O4Si2/c1-12-34-26-18-17-24(31(38)37(22-40-19-20-42(7,8)9)28-16-14-13-15-27(28)35)29(34)30(36(6)32(34)39)25(26)21-41-43(10,11)33(4,5)23(2)3/h12-17,23,25-26,29-30H,1,18-22H2,2-11H3/t25-,26+,29-,30+,34-/m0/s1.
What are the key properties of (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide?
(1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide has a molecular weight of 689.88 g/mol, XLogP of 7.96, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S,8S)-N-(2-bromophenyl)-7-[[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxymethyl]-1-ethenyl-9-methyl-10-oxo-N-(2-trimethylsilylethoxymethyl)-9-azatricyclo[4.4.0.02,8]dec-3-ene-3-carboxamide is sourced from PubChem (CID 10985317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).