1-[(1E)-1-(2,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-yl]-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1H-1,2,3,4-tetrazole

• ChemBase ID: 216007
• Molecular Formular: C26H29Cl2N5O3
• Molecular Mass: 530.44616
• Monoisotopic Mass: 529.16474517
• SMILES: c1(n(nnn1)C(/C=C/c1c(cc(cc1)Cl)Cl)C(C)(C)C)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(N(CC2)C)c1nnnn1C(C(C)(C)C)/C=C/c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C26H29Cl2N5O3/c1-26(2,3)20(9-7-15-6-8-17(27)13-18(15)28)33-25(29-30-31-33)22-21-16(10-11-32(22)4)12-19-23(24(21)34-5)36-14-35-19/h6-9,12-13,20,22H,10-11,14H2,1-5H3/b9-7+
• InChIKey: MPVUVOBRYCOPDY-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271917
• PubChem CID: 6216872

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 5.8885713
• LogD (pH = 7.4): 6.03154
• Log P: 6.0337043
• Molar Refractivity: 153.6552 cm^3
• Polarizability: 54.145008 Å^3
• Polar Surface Area: 74.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds