N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

C17H19N5O3 — CID 6418887

IUPACN-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESCc1nnc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)nc1C
InChIInChI=1S/C17H19N5O3/c1-8-9(2)20-21-17(18-8)19-12(23)5-6-22-15(24)13-10-3-4-11(7-10)14(13)16(22)25/h3-4,10-11,13-14H,5-7H2,1-2H3,(H,18,19,21,23)
InChIKeyZMXMOJUDSYZXJP-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.62
Rot. Bonds4

About N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide

N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (PubChem CID 6418887) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
PubChem CID6418887
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC NameN-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
SMILESCc1nnc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)nc1C
InChIInChI=1S/C17H19N5O3/c1-8-9(2)20-21-17(18-8)19-12(23)5-6-22-15(24)13-10-3-4-11(7-10)14(13)16(22)25/h3-4,10-11,13-14H,5-7H2,1-2H3,(H,18,19,21,23)
InChIKeyZMXMOJUDSYZXJP-UHFFFAOYSA-N
XLogP0.62
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98149010
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(6-methyl-2-pyridinyl)propanamide
CID 98224496
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98208587
3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylphenyl)propanamide
CID 6541994
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethylpropanamide
CID 19133844
N-(4-bromo-2,5-dimethylphenyl)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98166095
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
N-(2,6-difluorophenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98394477
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The IUPAC name of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide (CID 6418887) is N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide.
What is the SMILES notation for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The canonical SMILES for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is Cc1nnc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)nc1C.
What is the InChIKey of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
The InChIKey is ZMXMOJUDSYZXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-8-9(2)20-21-17(18-8)19-12(23)5-6-22-15(24)13-10-3-4-11(7-10)14(13)16(22)25/h3-4,10-11,13-14H,5-7H2,1-2H3,(H,18,19,21,23).
What are the key properties of N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide?
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide has a molecular weight of 341.37 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide is sourced from PubChem (CID 6418887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).