5-[3-({5-tert-butyl-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-4-yl}oxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

• ChemBase ID: 194313
• Molecular Formular: C31H36ClNO5
• Molecular Mass: 538.07424
• Monoisotopic Mass: 537.22820094
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc2c(c4c(o2)CCCC4)c1)C(C)(C)C)C)OCO3)OC.Cl
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2cc3c(cc2C(C)(C)C)oc2c3CCCC2)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C31H35NO5.ClH/c1-31(2,3)22-17-25-21(20-9-6-7-11-24(20)37-25)16-26(22)34-14-8-10-23-28-19(12-13-32(23)4)15-27-29(30(28)33-5)36-18-35-27;/h15-17,23H,6-7,9,11-14,18H2,1-5H3;1H
• InChIKey: JCJBRTPAKWAXOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({5-tert-butyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yl}oxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride
• IUPAC Traditional name: 5-[3-({5-tert-butyl-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-4-yl}oxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

Database IDs

• PubChem SID: 164250223
• PubChem CID: 52993795

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.7041893
• LogD (pH = 7.4): 6.489067
• Log P: 6.5182815
• Molar Refractivity: 143.9469 cm^3
• Polarizability: 56.231243 Å^3
• Polar Surface Area: 53.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds