(3E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one hydrochloride

• ChemBase ID: 192530
• Molecular Formular: C25H34ClNO4
• Molecular Mass: 447.99476
• Monoisotopic Mass: 447.21763625
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C1=C(CCCC1(C)C)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C2=C(C)CCCC2(C)C)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C25H33NO4.ClH/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21;/h8-9,13,20H,6-7,10-12,14-15H2,1-5H3;1H/b9-8+
• InChIKey: PBQVQMYWBSVRQH-HRNDJLQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one hydrochloride
• IUPAC Traditional name: (3E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one hydrochloride

Database IDs

• PubChem SID: 164248440
• PubChem CID: 52993746

CALCULATED PROPERTIES

• Acid pKa: 18.396616
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2396998
• LogD (pH = 7.4): 4.563946
• Log P: 4.6938257
• Molar Refractivity: 119.773 cm^3
• Polarizability: 46.193375 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds