[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

C25H21NO6 — CID 98278612

IUPAC[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
SMILESCOc1cccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C25H21NO6/c1-31-17-6-4-5-14(12-17)20(27)13-32-25(30)18-7-2-3-8-19(18)26-23(28)21-15-9-10-16(11-15)22(21)24(26)29/h2-10,12,15-16,21-22H,11,13H2,1H3/t15-,16-,21+,22+/m0/s1
InChIKeyPDUSUJAZMWLHQS-RZTYQLBFSA-N
MW431.44 g/mol
LogP3.05
Rot. Bonds6

About [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

[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 (PubChem CID 98278612) has the molecular formula C25H21NO6 and a molecular weight of 431.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID98278612
Molecular FormulaC25H21NO6
Molecular Weight431.44 g/mol
Exact Mass431.14
IUPAC Name[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
SMILESCOc1cccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C25H21NO6/c1-31-17-6-4-5-14(12-17)20(27)13-32-25(30)18-7-2-3-8-19(18)26-23(28)21-15-9-10-16(11-15)22(21)24(26)29/h2-10,12,15-16,21-22H,11,13H2,1H3/t15-,16-,21+,22+/m0/s1
InChIKeyPDUSUJAZMWLHQS-RZTYQLBFSA-N
XLogP3.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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
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-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-methylbenzoate
CID 4594390
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98183610
[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3426496
[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-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134948
[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
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98173049
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanoate
CID 124723841
2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methoxyphenyl)benzamide
CID 1311219
phenacyl 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124712503

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1cccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1.
What is the InChIKey of [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?
The InChIKey is PDUSUJAZMWLHQS-RZTYQLBFSA-N. The full InChI is InChI=1S/C25H21NO6/c1-31-17-6-4-5-14(12-17)20(27)13-32-25(30)18-7-2-3-8-19(18)26-23(28)21-15-9-10-16(11-15)22(21)24(26)29/h2-10,12,15-16,21-22H,11,13H2,1H3/t15-,16-,21+,22+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 431.44 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 98278612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).