11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

C22H16N4O4 — CID 66506961

IUPAC11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCOc1ccc(-c2[nH]nc3ncc4c(c23)C(=O)N(c2cccc(OC)c2)C4=O)cc1
InChIInChI=1S/C22H16N4O4/c1-29-14-8-6-12(7-9-14)19-18-17-16(11-23-20(18)25-24-19)21(27)26(22(17)28)13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H,23,24,25)
InChIKeyOTEWIUVTONOTDF-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.44
Rot. Bonds4

About 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione

11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 66506961) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID66506961
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
SMILESCOc1ccc(-c2[nH]nc3ncc4c(c23)C(=O)N(c2cccc(OC)c2)C4=O)cc1
InChIInChI=1S/C22H16N4O4/c1-29-14-8-6-12(7-9-14)19-18-17-16(11-23-20(18)25-24-19)21(27)26(22(17)28)13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H,23,24,25)
InChIKeyOTEWIUVTONOTDF-UHFFFAOYSA-N
XLogP3.44
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Related Compounds

3-(4-methoxyphenyl)-11-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506769
11-(2,4-dimethoxyphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506989
3-(4-chlorophenyl)-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506895
11-(4-methylphenyl)-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66507018
11-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506443
3-pyridin-4-yl-11-(3,4,5-trimethoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506934
3-pyridin-3-yl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506777
dimethyl 5-[3-(4-fluorophenyl)-10,12-dioxo-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-11-yl]benzene-1,3-dicarboxylate
CID 66506741
11-(3-methoxyphenyl)-5-(4-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506473
11-(2-methoxyphenyl)-3-pyridin-4-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506712
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyridin-3-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506841
11-(3-methoxyphenyl)-5-methyl-3-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506842

Frequently Asked Questions

What is the IUPAC name of 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione (CID 66506961) is 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is COc1ccc(-c2[nH]nc3ncc4c(c23)C(=O)N(c2cccc(OC)c2)C4=O)cc1.
What is the InChIKey of 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is OTEWIUVTONOTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-29-14-8-6-12(7-9-14)19-18-17-16(11-23-20(18)25-24-19)21(27)26(22(17)28)13-4-3-5-15(10-13)30-2/h3-11H,1-2H3,(H,23,24,25).
What are the key properties of 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione?
11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 400.39 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3-methoxyphenyl)-3-(4-methoxyphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 66506961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).