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

C17H19N3O2 — CID 133493207

IUPAC4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(NCCN2C(=O)C3C4C=CC(C4)C3C2=O)ccn1
InChIInChI=1S/C17H19N3O2/c1-10-8-13(4-5-18-10)19-6-7-20-16(21)14-11-2-3-12(9-11)15(14)17(20)22/h2-5,8,11-12,14-15H,6-7,9H2,1H3,(H,18,19)
InChIKeyJCOWGBRUIABPHG-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.61
Rot. Bonds4

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

4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 133493207) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID133493207
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1cc(NCCN2C(=O)C3C4C=CC(C4)C3C2=O)ccn1
InChIInChI=1S/C17H19N3O2/c1-10-8-13(4-5-18-10)19-6-7-20-16(21)14-11-2-3-12(9-11)15(14)17(20)22/h2-5,8,11-12,14-15H,6-7,9H2,1H3,(H,18,19)
InChIKeyJCOWGBRUIABPHG-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

4-[2-[(6-methyl-2-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 86797278
(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,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647
(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
4-[2-(1H-benzimidazol-2-ylamino)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 133410872
4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3116626
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl-trimethylazanium chloride
CID 69285326
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
(2S)-2-amino-N-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)ethyl]propanamide
CID 119340850
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(2,4,6-trimethylphenyl)urea
CID 99622450
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 133493207) is 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1cc(NCCN2C(=O)C3C4C=CC(C4)C3C2=O)ccn1.
What is the InChIKey of 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JCOWGBRUIABPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-10-8-13(4-5-18-10)19-6-7-20-16(21)14-11-2-3-12(9-11)15(14)17(20)22/h2-5,8,11-12,14-15H,6-7,9H2,1H3,(H,18,19).
What are the key properties of 4-[2-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[(2-methyl-4-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-[(2-methyl-4-pyridinyl)amino]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 133493207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).