(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

C24H21NO4 — CID 1303939

IUPAC(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)c2)c1
InChIInChI=1S/C24H21NO4/c1-13-8-14(2)10-19(9-13)29-24(28)17-4-3-5-18(12-17)25-22(26)20-15-6-7-16(11-15)21(20)23(25)27/h3-10,12,15-16,20-21H,11H2,1-2H3/t15-,16+,20+,21-
InChIKeyZAKDRVHBCUYRII-IFCLKOLQSA-N
MW387.44 g/mol
LogP3.83
Rot. Bonds3

About (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate

(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (PubChem CID 1303939) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
PubChem CID1303939
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
SMILESCc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)c2)c1
InChIInChI=1S/C24H21NO4/c1-13-8-14(2)10-19(9-13)29-24(28)17-4-3-5-18(12-17)25-22(26)20-15-6-7-16(11-15)21(20)23(25)27/h3-10,12,15-16,20-21H,11H2,1-2H3/t15-,16+,20+,21-
InChIKeyZAKDRVHBCUYRII-IFCLKOLQSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-dimethylphenyl) 3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98259417
(3,5-dimethylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 4519230
naphthalen-2-yl 3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98151243
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264
(3-methylphenyl) 3-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98279378
(2-acetylphenyl) 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3931071
(2-acetylphenyl) 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7298123
(2-acetylphenyl) 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306510
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 3-methoxybenzoate
CID 23306505
[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl] 3-nitrobenzoate
CID 2925100

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The IUPAC name of (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate (CID 1303939) is (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate.
What is the SMILES notation for (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The canonical SMILES for (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is Cc1cc(C)cc(OC(=O)c2cccc(N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@@H]4C3)c2)c1.
What is the InChIKey of (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
The InChIKey is ZAKDRVHBCUYRII-IFCLKOLQSA-N. The full InChI is InChI=1S/C24H21NO4/c1-13-8-14(2)10-19(9-13)29-24(28)17-4-3-5-18(12-17)25-22(26)20-15-6-7-16(11-15)21(20)23(25)27/h3-10,12,15-16,20-21H,11H2,1-2H3/t15-,16+,20+,21-.
What are the key properties of (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate?
(3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate is sourced from PubChem (CID 1303939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).