methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate

C17H19NO4 — CID 139267135

IUPACmethyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate
SMILESCOC(=O)C=C=CCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H19NO4/c1-22-13(19)6-4-2-3-5-9-18-16(20)14-11-7-8-12(10-11)15(14)17(18)21/h2,6-8,11-12,14-15H,3,5,9-10H2,1H3
InChIKeyOTYXSEQVVYIYEV-UHFFFAOYSA-N
MW301.34 g/mol
LogP1.46
Rot. Bonds5

About methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate

methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate (PubChem CID 139267135) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate.

Molecular Properties

Compound Namemethyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate
PubChem CID139267135
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate
SMILESCOC(=O)C=C=CCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C17H19NO4/c1-22-13(19)6-4-2-3-5-9-18-16(20)14-11-7-8-12(10-11)15(14)17(18)21/h2,6-8,11-12,14-15H,3,5,9-10H2,1H3
InChIKeyOTYXSEQVVYIYEV-UHFFFAOYSA-N
XLogP1.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate?
The IUPAC name of methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate (CID 139267135) is methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate.
What is the SMILES notation for methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate?
The canonical SMILES for methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate is COC(=O)C=C=CCCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate?
The InChIKey is OTYXSEQVVYIYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-22-13(19)6-4-2-3-5-9-18-16(20)14-11-7-8-12(10-11)15(14)17(18)21/h2,6-8,11-12,14-15H,3,5,9-10H2,1H3.
What are the key properties of methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate?
methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate has a molecular weight of 301.34 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)hepta-2,3-dienoate is sourced from PubChem (CID 139267135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).