[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate

C25H27NO6 — CID 98277930

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H27NO6/c1-12(2)22(25(30)32-11-19(27)13-4-6-14(31-3)7-5-13)26-23(28)20-15-8-9-16(18-10-17(15)18)21(20)24(26)29/h4-9,12,15-18,20-22H,10-11H2,1-3H3/t15-,16-,17-,18-,20+,21+,22-/m1/s1
InChIKeyVOFDLUPQNFQHCU-JMOBLLKWSA-N
MW437.49 g/mol
LogP2.50
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate (PubChem CID 98277930) has the molecular formula C25H27NO6 and a molecular weight of 437.49 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
PubChem CID98277930
Molecular FormulaC25H27NO6
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C25H27NO6/c1-12(2)22(25(30)32-11-19(27)13-4-6-14(31-3)7-5-13)26-23(28)20-15-8-9-16(18-10-17(15)18)21(20)24(26)29/h4-9,12,15-18,20-22H,10-11H2,1-3H3/t15-,16-,17-,18-,20+,21+,22-/m1/s1
InChIKeyVOFDLUPQNFQHCU-JMOBLLKWSA-N
XLogP2.50
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.50
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] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate with MolForge

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Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124773874
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-methylpentanoate
CID 98146252
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanoate
CID 124716243
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 98136235
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2906598
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98279753
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717066
[2-(4-fluorophenyl)-2-oxoethyl] (2R)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717065
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 98119649
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylpentanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19645997
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(15S,19S)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 7121979
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(15R,19R)-1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-methylbutanoate
CID 124713398

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate (CID 98277930) is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate is COc1ccc(C(=O)COC(=O)[C@@H](C(C)C)N2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate?
The InChIKey is VOFDLUPQNFQHCU-JMOBLLKWSA-N. The full InChI is InChI=1S/C25H27NO6/c1-12(2)22(25(30)32-11-19(27)13-4-6-14(31-3)7-5-13)26-23(28)20-15-8-9-16(18-10-17(15)18)21(20)24(26)29/h4-9,12,15-18,20-22H,10-11H2,1-3H3/t15-,16-,17-,18-,20+,21+,22-/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate has a molecular weight of 437.49 g/mol, XLogP of 2.50, 7 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] (2R)-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-methylbutanoate is sourced from PubChem (CID 98277930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).