4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H19N3O2 — CID 86797278

IUPAC4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(NCCN2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C17H19N3O2/c1-10-3-2-4-13(19-10)18-7-8-20-16(21)14-11-5-6-12(9-11)15(14)17(20)22/h2-6,11-12,14-15H,7-9H2,1H3,(H,18,19)
InChIKeyYXHXWJOVJOHIIM-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.61
Rot. Bonds4

About 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 86797278) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID86797278
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cccc(NCCN2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C17H19N3O2/c1-10-3-2-4-13(19-10)18-7-8-20-16(21)14-11-5-6-12(9-11)15(14)17(20)22/h2-6,11-12,14-15H,7-9H2,1H3,(H,18,19)
InChIKeyYXHXWJOVJOHIIM-UHFFFAOYSA-N
XLogP1.61
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.61
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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Related Compounds

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
4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 133493207
(1R,7S)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 91653706
(1R,2S,6R,7R)-4-(6-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23309765
4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 133410872
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
2-chloro-N-[2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]acetamide
CID 10913011
1-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-phenylurea
CID 98114313
N-[2-[(6-methyl-2-pyridinyl)amino]ethyl]acetamide
CID 60876058
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
(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 86797278) is 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cccc(NCCN2C(=O)C3C4C=CC(C4)C3C2=O)n1.
What is the InChIKey of 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is YXHXWJOVJOHIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-10-3-2-4-13(19-10)18-7-8-20-16(21)14-11-5-6-12(9-11)15(14)17(20)22/h2-6,11-12,14-15H,7-9H2,1H3,(H,18,19).
What are the key properties of 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 297.36 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 86797278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).