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

C25H23NO6 — CID 98278623

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1
InChIInChI=1S/C25H23NO6/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/h2-8,12,15-16,21-22H,9-11,13H2,1H3/t15-,16-,21+,22+/m0/s1
InChIKeyUWRLLAXBISKTCH-RZTYQLBFSA-N
MW433.46 g/mol
LogP3.27
Rot. Bonds6

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

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 98278623) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID98278623
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1
InChIInChI=1S/C25H23NO6/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/h2-8,12,15-16,21-22H,9-11,13H2,1H3/t15-,16-,21+,22+/m0/s1
InChIKeyUWRLLAXBISKTCH-RZTYQLBFSA-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'}

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

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Related Compounds

[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
[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-(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
(1S,2S,6S,7S)-4-[2-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6595516
(1S,2S,6R,7R)-4-[3-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11900473
(1S,2S,6R,7S)-4-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18153901
2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-methoxyphenyl)benzamide
CID 21176028
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-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98319538
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [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) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C2=O)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is UWRLLAXBISKTCH-RZTYQLBFSA-N. The full InChI is InChI=1S/C25H23NO6/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/h2-8,12,15-16,21-22H,9-11,13H2,1H3/t15-,16-,21+,22+/m0/s1.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-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-(3-methoxyphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 98278623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).