methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate

C17H14N2O5 — CID 10336483

IUPACmethyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
SMILESCOC(=O)[C@]12C=C[C@H](C(=O)N1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H14N2O5/c1-24-16(23)17-8-7-10(13(20)18-17)11-12(17)15(22)19(14(11)21)9-5-3-2-4-6-9/h2-8,10-12H,1H3,(H,18,20)/t10-,11+,12-,17+/m0/s1
InChIKeyTTZVEXDJZXZVRU-HBGPKNEHSA-N
MW326.31 g/mol
LogP0.02
Rot. Bonds2

About methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate

methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate (PubChem CID 10336483) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
PubChem CID10336483
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namemethyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate
SMILESCOC(=O)[C@]12C=C[C@H](C(=O)N1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C17H14N2O5/c1-24-16(23)17-8-7-10(13(20)18-17)11-12(17)15(22)19(14(11)21)9-5-3-2-4-6-9/h2-8,10-12H,1H3,(H,18,20)/t10-,11+,12-,17+/m0/s1
InChIKeyTTZVEXDJZXZVRU-HBGPKNEHSA-N
XLogP0.02
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate with MolForge

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Related Compounds

methyl (1S,2R,6S,7R)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-10-carboxylate
CID 101099996
dimethyl (1R,3aR,6aS)-2-methyl-4,6-dioxo-1,5-diphenyl-3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,3-dicarboxylate
CID 134924767
methyl (1R,3S,3aS,6aS)-1-(4-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401897
methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 10471607
methyl (1S,3R,3aR,6aR)-1-(4-chlorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765458
methyl (1S,3R,3aR,6aR)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765521
methyl (1S,3R,3aR,6aS)-1-(2-fluorophenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 124765522
methyl (1S,3R,3aR,6aR)-3-(hydroxymethyl)-1-(2-methylphenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7402173
methyl (1S,3S,3aS,6aR)-3-ethyl-1-(furan-2-yl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 99720863
methyl (1R,3R,3aR,6aS)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 98109737
methyl (1S,3R,3aR,6aR)-1-(2-methylphenyl)-4,6-dioxo-3,5-diphenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 92561925
methyl (1R,3S,3aR,6aS)-1-(4-hydroxyphenyl)-3-methyl-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-3-carboxylate
CID 7401926

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The IUPAC name of methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate (CID 10336483) is methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The canonical SMILES for methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate is COC(=O)[C@]12C=C[C@H](C(=O)N1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
The InChIKey is TTZVEXDJZXZVRU-HBGPKNEHSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-24-16(23)17-8-7-10(13(20)18-17)11-12(17)15(22)19(14(11)21)9-5-3-2-4-6-9/h2-8,10-12H,1H3,(H,18,20)/t10-,11+,12-,17+/m0/s1.
What are the key properties of methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate?
methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,6R,7R)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-7-carboxylate is sourced from PubChem (CID 10336483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).