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

C19H16N2O2 — CID 3710727

IUPAC4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1
InChIInChI=1S/C19H16N2O2/c1-10-8-15(13-4-2-3-5-14(13)20-10)21-18(22)16-11-6-7-12(9-11)17(16)19(21)23/h2-8,11-12,16-17H,9H2,1H3
InChIKeyPFCRYAHDAKQGJT-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.85
Rot. Bonds1

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

4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3710727) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3710727
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1
InChIInChI=1S/C19H16N2O2/c1-10-8-15(13-4-2-3-5-14(13)20-10)21-18(22)16-11-6-7-12(9-11)17(16)19(21)23/h2-8,11-12,16-17H,9H2,1H3
InChIKeyPFCRYAHDAKQGJT-UHFFFAOYSA-N
XLogP2.85
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.85
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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Related Compounds

(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2S,6R,7R)-4-[2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124715069
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(1R,2S,6R,7R)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309765
ethane;4-phenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91323879
(1S,2R,7R)-4-(4-chloronaphthalen-1-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 69106490
4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3108981
2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylic acid
CID 3664541
4-methyl-1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylic acid
CID 63721046
cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
(1S,2S,6R,7R)-4-[6-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 997991
(1S,2R,6S,7R)-4-[6-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-2-pyridinyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99721305

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3710727) is 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2n1.
What is the InChIKey of 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PFCRYAHDAKQGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-10-8-15(13-4-2-3-5-14(13)20-10)21-18(22)16-11-6-7-12(9-11)17(16)19(21)23/h2-8,11-12,16-17H,9H2,1H3.
What are the key properties of 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 304.35 g/mol, XLogP of 2.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3710727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).