N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide

C21H19N3O3S — CID 68540122

IUPACN-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide
SMILESCSc1cc(NC(C)=O)c2ncccc2c1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H19N3O3S/c1-10(25)23-14-9-15(28-2)19(13-4-3-7-22-18(13)14)24-20(26)16-11-5-6-12(8-11)17(16)21(24)27/h3-7,9,11-12,16-17H,8H2,1-2H3,(H,23,25)
InChIKeyYEVGZHDHDJEQQN-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.23
Rot. Bonds3

About N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide

N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide (PubChem CID 68540122) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide.

Molecular Properties

Compound NameN-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide
PubChem CID68540122
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide
SMILESCSc1cc(NC(C)=O)c2ncccc2c1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C21H19N3O3S/c1-10(25)23-14-9-15(28-2)19(13-4-3-7-22-18(13)14)24-20(26)16-11-5-6-12(8-11)17(16)21(24)27/h3-7,9,11-12,16-17H,8H2,1-2H3,(H,23,25)
InChIKeyYEVGZHDHDJEQQN-UHFFFAOYSA-N
XLogP3.23
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide?
The IUPAC name of N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide (CID 68540122) is N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide.
What is the SMILES notation for N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide?
The canonical SMILES for N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide is CSc1cc(NC(C)=O)c2ncccc2c1N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide?
The InChIKey is YEVGZHDHDJEQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-10(25)23-14-9-15(28-2)19(13-4-3-7-22-18(13)14)24-20(26)16-11-5-6-12(8-11)17(16)21(24)27/h3-7,9,11-12,16-17H,8H2,1-2H3,(H,23,25).
What are the key properties of N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide?
N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-6-methylsulfanylquinolin-8-yl]acetamide is sourced from PubChem (CID 68540122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).