11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C21H13N5O4 — CID 66506110

IUPAC11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(-c2ccccn2)c2ncc3c(c12)C(=O)N(c1ccc2c(c1)OCO2)C3=O
InChIInChI=1S/C21H13N5O4/c1-11-17-18-13(9-23-19(17)26(24-11)16-4-2-3-7-22-16)20(27)25(21(18)28)12-5-6-14-15(8-12)30-10-29-14/h2-9H,10H2,1H3
InChIKeyOHMNCZAQKPOXIO-UHFFFAOYSA-N
MW399.37 g/mol
LogP2.65
Rot. Bonds2

About 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506110) has the molecular formula C21H13N5O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506110
Molecular FormulaC21H13N5O4
Molecular Weight399.37 g/mol
Exact Mass399.10
IUPAC Name11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(-c2ccccn2)c2ncc3c(c12)C(=O)N(c1ccc2c(c1)OCO2)C3=O
InChIInChI=1S/C21H13N5O4/c1-11-17-18-13(9-23-19(17)26(24-11)16-4-2-3-7-22-16)20(27)25(21(18)28)12-5-6-14-15(8-12)30-10-29-14/h2-9H,10H2,1H3
InChIKeyOHMNCZAQKPOXIO-UHFFFAOYSA-N
XLogP2.65
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

11-(3,4-dichlorophenyl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506364
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506306
11-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508040
5-(4-chlorophenyl)-11-(3,4-dimethylphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507823
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993
5-(3,5-difluorophenyl)-3-methyl-11-(4-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507926
11-(2-fluorophenyl)-3-methyl-5-phenyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506093
5-(3,5-difluorophenyl)-3-methyl-11-(2-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508031
5-(2-methoxyphenyl)-3-methyl-11-(4-propan-2-ylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506478
5-(4-chloro-2-fluorophenyl)-11-(2-fluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506131
5-(4-chlorophenyl)-3-methyl-11-naphthalen-1-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507685
11-(2-methoxyphenyl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508005

Frequently Asked Questions

What is the IUPAC name of 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506110) is 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1nn(-c2ccccn2)c2ncc3c(c12)C(=O)N(c1ccc2c(c1)OCO2)C3=O.
What is the InChIKey of 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is OHMNCZAQKPOXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O4/c1-11-17-18-13(9-23-19(17)26(24-11)16-4-2-3-7-22-16)20(27)25(21(18)28)12-5-6-14-15(8-12)30-10-29-14/h2-9H,10H2,1H3.
What are the key properties of 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 399.37 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1,3-benzodioxol-5-yl)-3-methyl-5-pyridin-2-yl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66506110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).