4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H17NO2 — CID 114202189

IUPAC4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CC(C(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H17NO2/c1-4-11(8(2)3)16-14(17)12-9-5-6-10(7-9)13(12)15(16)18/h1,5-6,8-13H,7H2,2-3H3
InChIKeyDOZVDHJIYBNDJR-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.45
Rot. Bonds2

About 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 114202189) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID114202189
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CC(C(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H17NO2/c1-4-11(8(2)3)16-14(17)12-9-5-6-10(7-9)13(12)15(16)18/h1,5-6,8-13H,7H2,2-3H3
InChIKeyDOZVDHJIYBNDJR-UHFFFAOYSA-N
XLogP1.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 121431618
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
4-(1-oxo-1-piperidin-1-ylpropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18851895
(2S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3,3-dimethylbutanoic acid
CID 132581960
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanamide
CID 98146831
(7S)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 134858401
(1R,2S,6S,7R)-4-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98104406
(1R,2S,6R,7R)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124833190
(1R,2S,6R,7S)-4-hydroxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541657
4-heptan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141463004

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 114202189) is 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C#CC(C(C)C)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DOZVDHJIYBNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-11(8(2)3)16-14(17)12-9-5-6-10(7-9)13(12)15(16)18/h1,5-6,8-13H,7H2,2-3H3.
What are the key properties of 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 243.31 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpent-1-yn-3-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 114202189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).