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

C26H33NO2 — CID 123916663

IUPAC7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC=CC=C1C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1
InChIInChI=1S/C26H33NO2/c1-6-21-11-9-8-10-12-23(21)17-14-20-13-16-22(7-2)24(18-15-20)25(28)27-19(3)26(4,5)29/h8-13,15-16,18-19,21-22,29H,6-7H2,1-5H3,(H,27,28)
InChIKeyOPQMSPVSBWMIPM-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.79
Rot. Bonds5

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

7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 123916663) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
PubChem CID123916663
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide
SMILESCCC1C=CC=CC=C1C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1
InChIInChI=1S/C26H33NO2/c1-6-21-11-9-8-10-12-23(21)17-14-20-13-16-22(7-2)24(18-15-20)25(28)27-19(3)26(4,5)29/h8-13,15-16,18-19,21-22,29H,6-7H2,1-5H3,(H,27,28)
InChIKeyOPQMSPVSBWMIPM-UHFFFAOYSA-N
XLogP4.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide (CID 123916663) is 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is CCC1C=CC=CC=C1C#CC1=CC=C(C(=O)NC(C)C(C)(C)O)C(CC)C=C1.
What is the InChIKey of 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is OPQMSPVSBWMIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO2/c1-6-21-11-9-8-10-12-23(21)17-14-20-13-16-22(7-2)24(18-15-20)25(28)27-19(3)26(4,5)29/h8-13,15-16,18-19,21-22,29H,6-7H2,1-5H3,(H,27,28).
What are the key properties of 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide?
7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[2-(7-ethylcyclohepta-1,3,5-trien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)cyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123916663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).