5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide

C26H37NO2 — CID 123613548

IUPAC5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CCC(C)C(C)C=C1)=CC=C(CCC)C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C26H37NO2/c1-8-10-24(25(28)27-21(5)26(6,7)29)18-17-22(9-2)15-16-23-13-11-19(3)20(4)12-14-23/h9,11,13-14,17-21,29H,2,8,10,12H2,1,3-7H3,(H,27,28)
InChIKeyCGCHBXOXAKXTHA-UHFFFAOYSA-N
MW395.59 g/mol
LogP5.26
Rot. Bonds7

About 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide

5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide (PubChem CID 123613548) has the molecular formula C26H37NO2 and a molecular weight of 395.59 g/mol. Its IUPAC name is 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
PubChem CID123613548
Molecular FormulaC26H37NO2
Molecular Weight395.59 g/mol
Exact Mass395.28
IUPAC Name5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CCC(C)C(C)C=C1)=CC=C(CCC)C(=O)NC(C)C(C)(C)O
InChIInChI=1S/C26H37NO2/c1-8-10-24(25(28)27-21(5)26(6,7)29)18-17-22(9-2)15-16-23-13-11-19(3)20(4)12-14-23/h9,11,13-14,17-21,29H,2,8,10,12H2,1,3-7H3,(H,27,28)
InChIKeyCGCHBXOXAKXTHA-UHFFFAOYSA-N
XLogP5.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 123262771
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CID 123681537
CID 123681537
CID 123735753
CID 123735753
CID 123948262
CID 123948262
CID 123176911
CID 123176911
CID 123203235
CID 123203235
CID 123203978
CID 123203978
CID 123225561
CID 123225561
CID 123232693
CID 123232693
CID 123251521
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CID 123434110
CID 123434110

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
The IUPAC name of 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide (CID 123613548) is 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide.
What is the SMILES notation for 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
The canonical SMILES for 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide is C=CC(C#CC1=CCC(C)C(C)C=C1)=CC=C(CCC)C(=O)NC(C)C(C)(C)O.
What is the InChIKey of 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
The InChIKey is CGCHBXOXAKXTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO2/c1-8-10-24(25(28)27-21(5)26(6,7)29)18-17-22(9-2)15-16-23-13-11-19(3)20(4)12-14-23/h9,11,13-14,17-21,29H,2,8,10,12H2,1,3-7H3,(H,27,28).
What are the key properties of 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide?
5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide has a molecular weight of 395.59 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)-2-propylhepta-2,4,6-trienamide is sourced from PubChem (CID 123613548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).