2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N,N-bis(prop-2-en-1-yl)acetamide

• ChemBase ID: 215511
• Molecular Formular: C36H34N2O6
• Molecular Mass: 590.66496
• Monoisotopic Mass: 590.24168682
• SMILES: n12c(C(=O)C(=O)N(CC=C)CC=C)c(c(c1c1c(cc2)cc(c(c1)OC)OC)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)C(=O)c1n2ccc3c(c2c(c1c1ccccc1)c1ccc(c(c1)OC)OC)cc(c(c3)OC)OC)CC=C
• InChI: InChI=1S/C36H34N2O6/c1-7-17-37(18-8-2)36(40)35(39)34-31(23-12-10-9-11-13-23)32(25-14-15-27(41-3)28(21-25)42-4)33-26-22-30(44-6)29(43-5)20-24(26)16-19-38(33)34/h7-16,19-22H,1-2,17-18H2,3-6H3
• InChIKey: FCPXSUVXUJZYKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N,N-bis(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-2-oxo-N,N-bis(prop-2-en-1-yl)acetamide

Database IDs

• PubChem SID: 164271421
• PubChem CID: 16406092

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.803154
• LogD (pH = 7.4): 5.803154
• Log P: 5.803154
• Molar Refractivity: 172.7323 cm^3
• Polarizability: 69.94717 Å^3
• Polar Surface Area: 78.71 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds