4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

C28H37NO2 — CID 123203235

IUPAC4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1=CC(CC)C(C#CC2=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C2)=CC=C1
InChIInChI=1S/C28H37NO2/c1-7-21-11-10-12-25(24(9-3)19-21)17-14-22-13-16-23(8-2)26(18-15-22)27(30)29-20(4)28(5,6)31/h10-13,15-16,18-20,23-24,31H,7-9H2,1-6H3,(H,29,30)
InChIKeyVSTLNQQBUIJGHU-UHFFFAOYSA-N
MW419.61 g/mol
LogP5.57
Rot. Bonds6

About 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide

4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123203235) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123203235
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1=CC(CC)C(C#CC2=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C2)=CC=C1
InChIInChI=1S/C28H37NO2/c1-7-21-11-10-12-25(24(9-3)19-21)17-14-22-13-16-23(8-2)26(18-15-22)27(30)29-20(4)28(5,6)31/h10-13,15-16,18-20,23-24,31H,7-9H2,1-6H3,(H,29,30)
InChIKeyVSTLNQQBUIJGHU-UHFFFAOYSA-N
XLogP5.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide 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 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (CID 123203235) is 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is CCC1=CC(CC)C(C#CC2=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C2)=CC=C1.
What is the InChIKey of 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is VSTLNQQBUIJGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO2/c1-7-21-11-10-12-25(24(9-3)19-21)17-14-22-13-16-23(8-2)26(18-15-22)27(30)29-20(4)28(5,6)31/h10-13,15-16,18-20,23-24,31H,7-9H2,1-6H3,(H,29,30).
What are the key properties of 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 419.61 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,7-diethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-7-ethyl-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123203235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).