quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

C21H18N2O4 — CID 1316669

IUPACquinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Oc1cccc2cccnc12
InChIInChI=1S/C21H18N2O4/c24-16(27-15-5-1-3-12-4-2-9-22-19(12)15)8-10-23-20(25)17-13-6-7-14(11-13)18(17)21(23)26/h1-7,9,13-14,17-18H,8,10-11H2/t13-,14+,17+,18-
InChIKeyKKGUIGJTXRCKEZ-PURYLZLUSA-N
MW362.39 g/mol
LogP2.34
Rot. Bonds4

About quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate

quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (PubChem CID 1316669) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.

Molecular Properties

Compound Namequinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
PubChem CID1316669
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Namequinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Oc1cccc2cccnc12
InChIInChI=1S/C21H18N2O4/c24-16(27-15-5-1-3-12-4-2-9-22-19(12)15)8-10-23-20(25)17-13-6-7-14(11-13)18(17)21(23)26/h1-7,9,13-14,17-18H,8,10-11H2/t13-,14+,17+,18-
InChIKeyKKGUIGJTXRCKEZ-PURYLZLUSA-N
XLogP2.34
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The IUPAC name of quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate (CID 1316669) is quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate.
What is the SMILES notation for quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The canonical SMILES for quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is O=C(CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2C1)Oc1cccc2cccnc12.
What is the InChIKey of quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
The InChIKey is KKGUIGJTXRCKEZ-PURYLZLUSA-N. The full InChI is InChI=1S/C21H18N2O4/c24-16(27-15-5-1-3-12-4-2-9-22-19(12)15)8-10-23-20(25)17-13-6-7-14(11-13)18(17)21(23)26/h1-7,9,13-14,17-18H,8,10-11H2/t13-,14+,17+,18-.
What are the key properties of quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate?
quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate has a molecular weight of 362.39 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for quinolin-8-yl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate is sourced from PubChem (CID 1316669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).