[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate

C25H27NO6 — CID 6551405

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C3)CC2)cc1
InChIInChI=1S/C25H27NO6/c1-31-19-10-6-14(7-11-19)20(27)13-32-25(30)15-4-8-18(9-5-15)26-23(28)21-16-2-3-17(12-16)22(21)24(26)29/h2-3,6-7,10-11,15-18,21-22H,4-5,8-9,12-13H2,1H3/t15?,16-,17+,18?,21-,22-/m0/s1
InChIKeyRBVSWOBLSLLPHR-OVARJBOJSA-N
MW437.49 g/mol
LogP2.79
Rot. Bonds6

About [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate

[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (PubChem CID 6551405) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
PubChem CID6551405
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C3)CC2)cc1
InChIInChI=1S/C25H27NO6/c1-31-19-10-6-14(7-11-19)20(27)13-32-25(30)15-4-8-18(9-5-15)26-23(28)21-16-2-3-17(12-16)22(21)24(26)29/h2-3,6-7,10-11,15-18,21-22H,4-5,8-9,12-13H2,1H3/t15?,16-,17+,18?,21-,22-/m0/s1
InChIKeyRBVSWOBLSLLPHR-OVARJBOJSA-N
XLogP2.79
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.79
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-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98185498
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 23306482
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetate
CID 660888
[2-(4-methylphenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 4680853
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124716258
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 124723151
phenacyl 4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxylate
CID 98183225
[2-(4-nitrophenyl)-2-oxoethyl] 4-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxylate
CID 98278503
(4-bromophenyl) 4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 40931882
(4-chlorophenyl) 4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate
CID 98278968
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] cyclobutanecarboxylate
CID 23856260
[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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate (CID 6551405) is [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is COc1ccc(C(=O)COC(=O)C2CCC(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@@H]4C3)CC2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
The InChIKey is RBVSWOBLSLLPHR-OVARJBOJSA-N. The full InChI is InChI=1S/C25H27NO6/c1-31-19-10-6-14(7-11-19)20(27)13-32-25(30)15-4-8-18(9-5-15)26-23(28)21-16-2-3-17(12-16)22(21)24(26)29/h2-3,6-7,10-11,15-18,21-22H,4-5,8-9,12-13H2,1H3/t15?,16-,17+,18?,21-,22-/m0/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate?
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 2.79, 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] 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 6551405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).