ethyl 4-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 218562
• Molecular Formular: C23H28N2O6
• Molecular Mass: 428.47822
• Monoisotopic Mass: 428.19473663
• SMILES: c1(c(c([nH]c1C)C(=O)OCC)C)C(=O)CC1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: CCOC(=O)c1[nH]c(c(c1C)C(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)C
• InChI: InChI=1S/C23H28N2O6/c1-6-29-23(27)20-12(2)18(13(3)24-20)16(26)10-15-19-14(7-8-25(15)4)9-17-21(22(19)28-5)31-11-30-17/h9,15,24H,6-8,10-11H2,1-5H3
• InChIKey: CXHITUOQHUBLLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate

Database IDs

• PubChem SID: 164274472
• PubChem CID: 16408519

CALCULATED PROPERTIES

• Acid pKa: 11.117824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7883183
• LogD (pH = 7.4): 2.9414854
• Log P: 3.0222483
• Molar Refractivity: 116.0128 cm^3
• Polarizability: 44.274673 Å^3
• Polar Surface Area: 90.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds