2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide

C17H17N3O3 — CID 3245378

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide
SMILESCC(C(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H17N3O3/c1-9(15(21)19-12-4-2-3-7-18-12)20-16(22)13-10-5-6-11(8-10)14(13)17(20)23/h2-7,9-11,13-14H,8H2,1H3,(H,18,19,21)
InChIKeyILBALVXWUVXFAY-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.22
Rot. Bonds3

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide (PubChem CID 3245378) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide
PubChem CID3245378
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide
SMILESCC(C(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H17N3O3/c1-9(15(21)19-12-4-2-3-7-18-12)20-16(22)13-10-5-6-11(8-10)14(13)17(20)23/h2-7,9-11,13-14H,8H2,1H3,(H,18,19,21)
InChIKeyILBALVXWUVXFAY-UHFFFAOYSA-N
XLogP1.22
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.22
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 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide (CID 3245378) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide is CC(C(=O)Nc1ccccn1)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide?
The InChIKey is ILBALVXWUVXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-9(15(21)19-12-4-2-3-7-18-12)20-16(22)13-10-5-6-11(8-10)14(13)17(20)23/h2-7,9-11,13-14H,8H2,1H3,(H,18,19,21).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide has a molecular weight of 311.34 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-pyridin-2-ylpropanamide is sourced from PubChem (CID 3245378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).