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

C18H19N3O3 — CID 3237392

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C18H19N3O3/c1-10-3-2-4-13(19-10)20-14(22)7-8-21-17(23)15-11-5-6-12(9-11)16(15)18(21)24/h2-6,11-12,15-16H,7-9H2,1H3,(H,19,20,22)
InChIKeyWZZSDWNFDJVCPR-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.53
Rot. Bonds4

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide (PubChem CID 3237392) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide
PubChem CID3237392
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C18H19N3O3/c1-10-3-2-4-13(19-10)20-14(22)7-8-21-17(23)15-11-5-6-12(9-11)16(15)18(21)24/h2-6,11-12,15-16H,7-9H2,1H3,(H,19,20,22)
InChIKeyWZZSDWNFDJVCPR-UHFFFAOYSA-N
XLogP1.53
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide (CID 3237392) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide is Cc1cccc(NC(=O)CCN2C(=O)C3C4C=CC(C4)C3C2=O)n1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide?
The InChIKey is WZZSDWNFDJVCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-10-3-2-4-13(19-10)20-14(22)7-8-21-17(23)15-11-5-6-12(9-11)16(15)18(21)24/h2-6,11-12,15-16H,7-9H2,1H3,(H,19,20,22).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide has a molecular weight of 325.37 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(6-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 3237392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).