methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate

C17H14N2O5 — CID 142743519

IUPACmethyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
SMILESCOC(=O)N1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C17H14N2O5/c1-24-17(23)19-10-7-8-11(20)14(19)13-12(10)15(21)18(16(13)22)9-5-3-2-4-6-9/h2-8,10,12-14H,1H3
InChIKeyWTWIUIHWNGHRKW-UHFFFAOYSA-N
MW326.31 g/mol
LogP0.75
Rot. Bonds1

About methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate

methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate (PubChem CID 142743519) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
PubChem CID142743519
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Namemethyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate
SMILESCOC(=O)N1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C17H14N2O5/c1-24-17(23)19-10-7-8-11(20)14(19)13-12(10)15(21)18(16(13)22)9-5-3-2-4-6-9/h2-8,10,12-14H,1H3
InChIKeyWTWIUIHWNGHRKW-UHFFFAOYSA-N
XLogP0.75
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenyl-11-(2-phenylethenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 142743521
(1S,2S,6S,7S)-11-[(4-tert-butylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 11898252
11-benzyl-4-(4-hydroxyphenyl)-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 146473406
methyl (1R,2R,6R,7R,8R,12R)-9,11-dioxo-10-phenyl-10,15-diazapentacyclo[5.5.2.12,6.02,6.08,12]pentadec-13-ene-15-carboxylate
CID 98156437
(1S,2R,7S)-11-[(4-fluoro-3-methylphenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 126590019
(1S,7S)-11-[(3-chlorophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 126590200
11-[(3-bromophenyl)methyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 146473412
(1R,2R,6S,7S)-8-methyl-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-3,5,9-trione
CID 11885679
2-methyl-1,3,5-triphenyl-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 15019688
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
11-[(E)-3-(2,4-dinitrophenyl)-3-oxoprop-1-enyl]-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-9-ene-3,5,8-trione
CID 142743508
methyl (1S,11S,12R,16S)-14-(4-fluorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxylate
CID 7472228

Frequently Asked Questions

What is the IUPAC name of methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate?
The IUPAC name of methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate (CID 142743519) is methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate.
What is the SMILES notation for methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate?
The canonical SMILES for methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate is COC(=O)N1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate?
The InChIKey is WTWIUIHWNGHRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c1-24-17(23)19-10-7-8-11(20)14(19)13-12(10)15(21)18(16(13)22)9-5-3-2-4-6-9/h2-8,10,12-14H,1H3.
What are the key properties of methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate?
methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate has a molecular weight of 326.31 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5,10-trioxo-4-phenyl-4,11-diazatricyclo[5.3.1.02,6]undec-8-ene-11-carboxylate is sourced from PubChem (CID 142743519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).