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

C18H21NO4 — CID 139267169

IUPACmethyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate
SMILESCOC(=O)C=C=CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H21NO4/c1-23-14(20)7-5-3-2-4-6-10-19-17(21)15-12-8-9-13(11-12)16(15)18(19)22/h3,7-9,12-13,15-16H,2,4,6,10-11H2,1H3
InChIKeyBEGQUQJVQJKJJX-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.85
Rot. Bonds6

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

methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate (PubChem CID 139267169) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate.

Molecular Properties

Compound Namemethyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate
PubChem CID139267169
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate
SMILESCOC(=O)C=C=CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C18H21NO4/c1-23-14(20)7-5-3-2-4-6-10-19-17(21)15-12-8-9-13(11-12)16(15)18(19)22/h3,7-9,12-13,15-16H,2,4,6,10-11H2,1H3
InChIKeyBEGQUQJVQJKJJX-UHFFFAOYSA-N
XLogP1.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.85
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'}

Analyze methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate?
The IUPAC name of methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate (CID 139267169) is methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate.
What is the SMILES notation for methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate?
The canonical SMILES for methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate is COC(=O)C=C=CCCCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate?
The InChIKey is BEGQUQJVQJKJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-14(20)7-5-3-2-4-6-10-19-17(21)15-12-8-9-13(11-12)16(15)18(19)22/h3,7-9,12-13,15-16H,2,4,6,10-11H2,1H3.
What are the key properties of methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate?
methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate has a molecular weight of 315.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)octa-2,3-dienoate is sourced from PubChem (CID 139267169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).