2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide

• ChemBase ID: 214016
• Molecular Formular: C35H37N3O6
• Molecular Mass: 595.68478
• Monoisotopic Mass: 595.26823592
• SMILES: n12c(c(c(c1C(=O)C(=O)NCCCN(C)C)c1ccccc1)c1cc(c(cc1)OC)OC)c1c(cc2)cc(c(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(c2ccccc2)c(n2c1c1cc(OC)c(cc1cc2)OC)C(=O)C(=O)NCCCN(C)C
• InChI: InChI=1S/C35H37N3O6/c1-37(2)17-10-16-36-35(40)34(39)33-30(22-11-8-7-9-12-22)31(24-13-14-26(41-3)27(20-24)42-4)32-25-21-29(44-6)28(43-5)19-23(25)15-18-38(32)33/h7-9,11-15,18-21H,10,16-17H2,1-6H3,(H,36,40)
• InChIKey: LVDNWRBOKOPEGV-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]-N-[3-(dimethylamino)propyl]-2-oxoacetamide
• IUPAC Traditional name: 2-[1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-2-phenylpyrrolo[2,1-a]isoquinolin-3-yl]-N-[3-(dimethylamino)propyl]-2-oxoacetamide

Database IDs

• PubChem SID: 164269926
• PubChem CID: 4869315

CALCULATED PROPERTIES

• Acid pKa: 12.941952
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.2419046
• LogD (pH = 7.4): 2.9731631
• Log P: 4.195583
• Molar Refractivity: 172.3947 cm^3
• Polarizability: 70.088425 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds