2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate

C28H27N3O6Si — CID 99864146

IUPAC2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
SMILESC[Si](C)(C)CCOC(=O)C1=CC=CN(C(=O)c2ccccc2)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]12
InChIInChI=1S/C28H27N3O6Si/c1-38(2,3)17-16-37-28(36)21-14-9-15-29(24(32)18-10-5-4-6-11-18)31-22(21)23(27(31)35)30-25(33)19-12-7-8-13-20(19)26(30)34/h4-15,22-23H,16-17H2,1-3H3/t22-,23+/m0/s1
InChIKeyAKWXYHAKLFJCDO-XZOQPEGZSA-N
MW529.63 g/mol
LogP3.25
Rot. Bonds6

About 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate

2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate (PubChem CID 99864146) has the molecular formula C28H27N3O6Si and a molecular weight of 529.63 g/mol. Its IUPAC name is 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
PubChem CID99864146
Molecular FormulaC28H27N3O6Si
Molecular Weight529.63 g/mol
Exact Mass529.17
IUPAC Name2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate
SMILESC[Si](C)(C)CCOC(=O)C1=CC=CN(C(=O)c2ccccc2)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]12
InChIInChI=1S/C28H27N3O6Si/c1-38(2,3)17-16-37-28(36)21-14-9-15-29(24(32)18-10-5-4-6-11-18)31-22(21)23(27(31)35)30-25(33)19-12-7-8-13-20(19)26(30)34/h4-15,22-23H,16-17H2,1-3H3/t22-,23+/m0/s1
InChIKeyAKWXYHAKLFJCDO-XZOQPEGZSA-N
XLogP3.25
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.63
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-benzoyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-dien-8-yl)isoindole-1,3-dione
CID 4294219
2-trimethylsilylethyl (7R,8R)-2-benzoyl-8-methyl-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-4-carboxylate
CID 11840208
ethyl 8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-2-carboxylate
CID 3686942
2-trimethylsilylethyl N-[(1S,2R,3S,5S)-2-(1,3-dioxoisoindol-2-yl)-3-bicyclo[3.1.0]hexanyl]carbamate
CID 131736925
2-trimethylsilylethyl 2-diazo-2-phenylacetate
CID 132605238
benzyl (2S,3S)-3-(1,3-dioxoisoindol-2-yl)-4-oxo-1-(1-phenylethenyl)azetidine-2-carboxylate
CID 134852555
2-trimethylsilylethyl 4-(hydroxymethyl)benzoate
CID 178078646
2-trimethylsilylethyl 2-aminobenzoate
CID 154264553
1-benzoyl-4-phenyl-3-triethylsilyloxyazetidin-2-one
CID 15215130
2-trimethylsilylethyl (1R,2R,3S,7R)-8-benzoyl-10-methyl-4-oxo-3-[(2-phenylacetyl)amino]-9-oxa-5,6,8-triazatricyclo[5.2.2.02,5]undec-10-ene-6-carboxylate
CID 129431400
2-trimethylsilylethyl 4-hydroxybenzoate
CID 10847549
4-(1,3-dioxoisoindol-2-yl)butyl 1-benzylpyrazole-4-carboxylate
CID 16575863

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate (CID 99864146) is 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate is C[Si](C)(C)CCOC(=O)C1=CC=CN(C(=O)c2ccccc2)N2C(=O)[C@H](N3C(=O)c4ccccc4C3=O)[C@H]12.
What is the InChIKey of 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate?
The InChIKey is AKWXYHAKLFJCDO-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H27N3O6Si/c1-38(2,3)17-16-37-28(36)21-14-9-15-29(24(32)18-10-5-4-6-11-18)31-22(21)23(27(31)35)30-25(33)19-12-7-8-13-20(19)26(30)34/h4-15,22-23H,16-17H2,1-3H3/t22-,23+/m0/s1.
What are the key properties of 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate?
2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (7S,8R)-2-benzoyl-8-(1,3-dioxoisoindol-2-yl)-9-oxo-1,2-diazabicyclo[5.2.0]nona-3,5-diene-6-carboxylate is sourced from PubChem (CID 99864146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).