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

C27H39NO2 — CID 123176911

IUPAC2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CCC(C)C(C)C=C1)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C27H39NO2/c1-9-19(3)25(26(29)28-22(6)27(7,8)30)18-17-23(10-2)15-16-24-13-11-20(4)21(5)12-14-24/h10-11,13-14,17-22,30H,2,9,12H2,1,3-8H3,(H,28,29)
InChIKeyBSFRFFVJFVZNAP-UHFFFAOYSA-N
MW409.61 g/mol
LogP5.51
Rot. Bonds7

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

2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (PubChem CID 123176911) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
PubChem CID123176911
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide
SMILESC=CC(C#CC1=CCC(C)C(C)C=C1)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC
InChIInChI=1S/C27H39NO2/c1-9-19(3)25(26(29)28-22(6)27(7,8)30)18-17-23(10-2)15-16-24-13-11-20(4)21(5)12-14-24/h10-11,13-14,17-22,30H,2,9,12H2,1,3-8H3,(H,28,29)
InChIKeyBSFRFFVJFVZNAP-UHFFFAOYSA-N
XLogP5.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.51
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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The IUPAC name of 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide (CID 123176911) is 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide.
What is the SMILES notation for 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The canonical SMILES for 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is C=CC(C#CC1=CCC(C)C(C)C=C1)=CC=C(C(=O)NC(C)C(C)(C)O)C(C)CC.
What is the InChIKey of 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
The InChIKey is BSFRFFVJFVZNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO2/c1-9-19(3)25(26(29)28-22(6)27(7,8)30)18-17-23(10-2)15-16-24-13-11-20(4)21(5)12-14-24/h10-11,13-14,17-22,30H,2,9,12H2,1,3-8H3,(H,28,29).
What are the key properties of 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide?
2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide has a molecular weight of 409.61 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-5-[2-(4,5-dimethylcyclohepta-1,6-dien-1-yl)ethynyl]-N-(3-hydroxy-3-methylbutan-2-yl)hepta-2,4,6-trienamide is sourced from PubChem (CID 123176911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).