4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C17H19NO3 — CID 157355294

IUPAC4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CCCC(=O)CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H19NO3/c1-2-3-5-13(19)6-4-9-18-16(20)14-11-7-8-12(10-11)15(14)17(18)21/h1,7-8,11-12,14-15H,3-6,9-10H2
InChIKeyVRCSPLQBTFYMQL-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.56
Rot. Bonds6

About 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 157355294) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID157355294
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC#CCCC(=O)CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H19NO3/c1-2-3-5-13(19)6-4-9-18-16(20)14-11-7-8-12(10-11)15(14)17(18)21/h1,7-8,11-12,14-15H,3-6,9-10H2
InChIKeyVRCSPLQBTFYMQL-UHFFFAOYSA-N
XLogP1.56
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-[(1R,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoate
CID 11869835
(1R,2R,6S,7S)-4-(4-hydroxybutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 177339949
(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
(1S,2R,6S,7R)-4-[2-[(1R,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 99722784
(1S,2R,6S,7R)-4-(4-aminobutyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 171984104
(1R,2R,6S,7S)-4-(5-hydroxypentyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 135367218
(2R,6S)-4-(6-hydroxyhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 90353934
6-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]hexanoate
CID 19916002
(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 18390020

Frequently Asked Questions

What is the IUPAC name of 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 157355294) is 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C#CCCC(=O)CCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is VRCSPLQBTFYMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-3-5-13(19)6-4-9-18-16(20)14-11-7-8-12(10-11)15(14)17(18)21/h1,7-8,11-12,14-15H,3-6,9-10H2.
What are the key properties of 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 285.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-oxooct-7-ynyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 157355294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).