2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate

C28H26N2O6 — CID 58435575

IUPAC2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OC1Cc2ccccc2C#Cc2ccccc21)NCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C28H26N2O6/c31-25(29-15-17-35-18-16-30-26(32)12-13-27(30)33)11-14-28(34)36-24-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)24/h1-8,12-13,24H,11,14-19H2,(H,29,31)
InChIKeyGLWLKMREZKBJKZ-UHFFFAOYSA-N
MW486.52 g/mol
LogP2.06
Rot. Bonds10

About 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate

2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate (PubChem CID 58435575) has the molecular formula C28H26N2O6 and a molecular weight of 486.52 g/mol. Its IUPAC name is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
PubChem CID58435575
Molecular FormulaC28H26N2O6
Molecular Weight486.52 g/mol
Exact Mass486.18
IUPAC Name2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
SMILESO=C(CCC(=O)OC1Cc2ccccc2C#Cc2ccccc21)NCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C28H26N2O6/c31-25(29-15-17-35-18-16-30-26(32)12-13-27(30)33)11-14-28(34)36-24-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)24/h1-8,12-13,24H,11,14-19H2,(H,29,31)
InChIKeyGLWLKMREZKBJKZ-UHFFFAOYSA-N
XLogP2.06
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate 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 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate?
The IUPAC name of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate (CID 58435575) is 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate.
What is the SMILES notation for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate?
The canonical SMILES for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate is O=C(CCC(=O)OC1Cc2ccccc2C#Cc2ccccc21)NCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate?
The InChIKey is GLWLKMREZKBJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O6/c31-25(29-15-17-35-18-16-30-26(32)12-13-27(30)33)11-14-28(34)36-24-19-22-7-2-1-5-20(22)9-10-21-6-3-4-8-23(21)24/h1-8,12-13,24H,11,14-19H2,(H,29,31).
What are the key properties of 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate?
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate has a molecular weight of 486.52 g/mol, XLogP of 2.06, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 58435575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).