4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C18H16N2O4 — CID 4045076

IUPAC4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc2c(cc1C=NN1C(=O)C3C4C=CC(C4)C3C1=O)OCO2
InChIInChI=1S/C18H16N2O4/c1-9-4-13-14(24-8-23-13)6-12(9)7-19-20-17(21)15-10-2-3-11(5-10)16(15)18(20)22/h2-4,6-7,10-11,15-16H,5,8H2,1H3
InChIKeyPPIAFKFPALITPU-UHFFFAOYSA-N
MW324.34 g/mol
LogP1.86
Rot. Bonds2

About 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 4045076) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID4045076
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc2c(cc1C=NN1C(=O)C3C4C=CC(C4)C3C1=O)OCO2
InChIInChI=1S/C18H16N2O4/c1-9-4-13-14(24-8-23-13)6-12(9)7-19-20-17(21)15-10-2-3-11(5-10)16(15)18(20)22/h2-4,6-7,10-11,15-16H,5,8H2,1H3
InChIKeyPPIAFKFPALITPU-UHFFFAOYSA-N
XLogP1.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7R)-4-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126413787
4-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5349519
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5214394
4-[(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4307198
(1R,2S,6S,7R)-4-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 23307017
(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
(1S,2R,6S,7S,8R,10R)-4-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124717200
(1R,2R,6R,7R)-4-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98646639
(1R,2R,6S,7R)-4-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412673
(1R,2R,6S,7R)-4-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124536078
(1R,2S,6R,7R)-4-[[2-(1,3-benzodioxol-5-ylmethoxy)-3-nitrophenyl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126412450
4-[[1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5095298

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 4045076) is 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc2c(cc1C=NN1C(=O)C3C4C=CC(C4)C3C1=O)OCO2.
What is the InChIKey of 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PPIAFKFPALITPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-9-4-13-14(24-8-23-13)6-12(9)7-19-20-17(21)15-10-2-3-11(5-10)16(15)18(20)22/h2-4,6-7,10-11,15-16H,5,8H2,1H3.
What are the key properties of 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 324.34 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 4045076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).