2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

C25H32N2O2 — CID 68711501

IUPAC2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCCCCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H32N2O2/c1-5-6-7-12-22(28)27-14-13-20-10-8-9-11-21(20)24(27)25(29)26-23-18(3)15-17(2)16-19(23)4/h8-11,15-16,24H,5-7,12-14H2,1-4H3,(H,26,29)
InChIKeyUNHMOSAOQXMDOO-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.26
Rot. Bonds6

About 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 68711501) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID68711501
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCCCCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C25H32N2O2/c1-5-6-7-12-22(28)27-14-13-20-10-8-9-11-21(20)24(27)25(29)26-23-18(3)15-17(2)16-19(23)4/h8-11,15-16,24H,5-7,12-14H2,1-4H3,(H,26,29)
InChIKeyUNHMOSAOQXMDOO-UHFFFAOYSA-N
XLogP5.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-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 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 68711501) is 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCCCCC(=O)N1CCc2ccccc2C1C(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is UNHMOSAOQXMDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-5-6-7-12-22(28)27-14-13-20-10-8-9-11-21(20)24(27)25(29)26-23-18(3)15-17(2)16-19(23)4/h8-11,15-16,24H,5-7,12-14H2,1-4H3,(H,26,29).
What are the key properties of 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 392.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexanoyl-N-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 68711501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).