(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C25H23NO4 — CID 23375634

IUPAC(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C
InChIInChI=1S/C25H23NO4/c1-14-7-8-16(11-15(14)2)20(27)13-30-21-6-4-3-5-19(21)26-24(28)22-17-9-10-18(12-17)23(22)25(26)29/h3-11,17-18,22-23H,12-13H2,1-2H3/t17-,18-,22-,23+/m0/s1
InChIKeyJVDJVBTZNXPUJT-HTUUBCJYSA-N
MW401.46 g/mol
LogP3.88
Rot. Bonds5

About (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23375634) has the molecular formula C25H23NO4 and a molecular weight of 401.46 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23375634
Molecular FormulaC25H23NO4
Molecular Weight401.46 g/mol
Exact Mass401.16
IUPAC Name(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C
InChIInChI=1S/C25H23NO4/c1-14-7-8-16(11-15(14)2)20(27)13-30-21-6-4-3-5-19(21)26-24(28)22-17-9-10-18(12-17)23(22)25(26)29/h3-11,17-18,22-23H,12-13H2,1-2H3/t17-,18-,22-,23+/m0/s1
InChIKeyJVDJVBTZNXPUJT-HTUUBCJYSA-N
XLogP3.88
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R,8S,9R)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124723379
(1R,2S,6S,7R,8R,9S)-8,9-dibromo-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98279113
2-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2918060
(1R,2S,6S,7S)-4-[2-[2-(4-bromophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6554881
(1R,2S,6R,7R)-4-[2-[2-oxo-2-(4-phenylphenyl)ethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151308
[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-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6552506
(1S,2S,6S,7R)-4-[5-chloro-2-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41065894
(1R,2R,6S,7R,8S,10S)-4-(2-phenacyloxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98279077
(1R,2S,6S,7R,8S,10S)-4-[2-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98124150
(1S,2R,6R,7S,8R,10R)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124714474
(1R,2R,6R,7R,8S,10S)-4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 98255005

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23375634) is (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C(=O)COc2ccccc2N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1C.
What is the InChIKey of (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JVDJVBTZNXPUJT-HTUUBCJYSA-N. The full InChI is InChI=1S/C25H23NO4/c1-14-7-8-16(11-15(14)2)20(27)13-30-21-6-4-3-5-19(21)26-24(28)22-17-9-10-18(12-17)23(22)25(26)29/h3-11,17-18,22-23H,12-13H2,1-2H3/t17-,18-,22-,23+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 401.46 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23375634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).