[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C25H23NO6 — CID 40735609

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H23NO6/c1-31-17-10-8-14(9-11-17)20(27)13-32-25(30)18-4-2-3-5-19(18)26-23(28)21-15-6-7-16(12-15)22(21)24(26)29/h2-5,8-11,15-16,21-22H,6-7,12-13H2,1H3/t15-,16+,21-,22+
InChIKeyGBHRMHTUHMCRIN-NLZGTENKSA-N
MW433.46 g/mol
LogP3.27
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 40735609) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID40735609
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H23NO6/c1-31-17-10-8-14(9-11-17)20(27)13-32-25(30)18-4-2-3-5-19(18)26-23(28)21-15-6-7-16(12-15)22(21)24(26)29/h2-5,8-11,15-16,21-22H,6-7,12-13H2,1H3/t15-,16+,21-,22+
InChIKeyGBHRMHTUHMCRIN-NLZGTENKSA-N
XLogP3.27
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98278623
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2924783
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 40735699
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6567335
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715647
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98278612
phenacyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98120203
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(15R,19R)-1-bromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 7121560
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 6566944
[2-(4-chlorophenyl)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552511
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723282
[2-(4-methylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7R,8R,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 6566922

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 40735609) is [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is GBHRMHTUHMCRIN-NLZGTENKSA-N. The full InChI is InChI=1S/C25H23NO6/c1-31-17-10-8-14(9-11-17)20(27)13-32-25(30)18-4-2-3-5-19(18)26-23(28)21-15-6-7-16(12-15)22(21)24(26)29/h2-5,8-11,15-16,21-22H,6-7,12-13H2,1H3/t15-,16+,21-,22+.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 433.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 40735609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).