2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H18N2O2 — CID 5307431

IUPAC2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cccc12
InChIInChI=1S/C20H18N2O2/c1-11-8-9-21-17-14(11)4-3-5-15(17)22-18(23)16-12-6-7-13(10-12)20(16,2)19(22)24/h3-9,12-13,16H,10H2,1-2H3
InChIKeyJQBCHOWMNYKZNR-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.24
Rot. Bonds1

About 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5307431) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5307431
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cccc12
InChIInChI=1S/C20H18N2O2/c1-11-8-9-21-17-14(11)4-3-5-15(17)22-18(23)16-12-6-7-13(10-12)20(16,2)19(22)24/h3-9,12-13,16H,10H2,1-2H3
InChIKeyJQBCHOWMNYKZNR-UHFFFAOYSA-N
XLogP3.24
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5307431) is 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccnc2c(N3C(=O)C4C5C=CC(C5)C4(C)C3=O)cccc12.
What is the InChIKey of 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JQBCHOWMNYKZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-11-8-9-21-17-14(11)4-3-5-15(17)22-18(23)16-12-6-7-13(10-12)20(16,2)19(22)24/h3-9,12-13,16H,10H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 318.38 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5307431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).