4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid

C14H18N2O5 — CID 159573997

IUPAC4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid
SMILESCC1=CC2(C)OC3C(=O)N(C)C(=O)C3C2N(C(=O)O)C1C
InChIInChI=1S/C14H18N2O5/c1-6-5-14(3)10(16(7(6)2)13(19)20)8-9(21-14)12(18)15(4)11(8)17/h5,7-10H,1-4H3,(H,19,20)
InChIKeyBQULSIABBAJYPG-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.46
Rot. Bonds

About 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid

4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid (PubChem CID 159573997) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid.

Molecular Properties

Compound Name4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid
PubChem CID159573997
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid
SMILESCC1=CC2(C)OC3C(=O)N(C)C(=O)C3C2N(C(=O)O)C1C
InChIInChI=1S/C14H18N2O5/c1-6-5-14(3)10(16(7(6)2)13(19)20)8-9(21-14)12(18)15(4)11(8)17/h5,7-10H,1-4H3,(H,19,20)
InChIKeyBQULSIABBAJYPG-UHFFFAOYSA-N
XLogP0.46
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.46
H-Bond Donors ≤ 51
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

ethynyl (1S,2R,6S,8S,10S)-4,8,10-trimethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodecane-12-carboxylate
CID 59968364
(1S,2R,6S,8S)-4-ethyl-8,10-dimethyl-12-[2-(4-nitrophenyl)acetyl]-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-3,5-dione
CID 59968348
(2S)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 175451609
(1S,2R,6S,8S)-4-ethyl-8,10,12-trimethyl-7-oxa-4-aza-12-azoniatricyclo[6.4.0.02,6]dodeca-9,11-diene-3,5-dione iodide
CID 160615355
dimethyl (1S,3aR,6aS)-5-methyl-4,6-dioxo-1-phenyl-3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,3-dicarboxylate
CID 98545811
(2S,5S)-2,3,5-trimethyl-2H-furan-5-carboxylic acid
CID 131113894
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
ethyl (3R,3aR,6aS)-5-methyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-3-carboxylate
CID 138973973
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
(1S,2R,5S,6S,8S)-5-hydroxy-4,8,10-trimethyl-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-en-3-one
CID 59971127

Frequently Asked Questions

What is the IUPAC name of 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid?
The IUPAC name of 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid (CID 159573997) is 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid.
What is the SMILES notation for 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid?
The canonical SMILES for 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid is CC1=CC2(C)OC3C(=O)N(C)C(=O)C3C2N(C(=O)O)C1C.
What is the InChIKey of 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid?
The InChIKey is BQULSIABBAJYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-6-5-14(3)10(16(7(6)2)13(19)20)8-9(21-14)12(18)15(4)11(8)17/h5,7-10H,1-4H3,(H,19,20).
What are the key properties of 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid?
4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8,10,11-tetramethyl-3,5-dioxo-7-oxa-4,12-diazatricyclo[6.4.0.02,6]dodec-9-ene-12-carboxylic acid is sourced from PubChem (CID 159573997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).