(3S)-3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 222528
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C23H25N3O5/c1-30-19-11-14-9-10-26(13-15(14)12-20(19)31-2)21(27)8-7-18-23(29)24-17-6-4-3-5-16(17)22(28)25-18/h3-6,11-12,18H,7-10,13H2,1-2H3,(H,24,29)(H,25,28)/t18-/m0/s1
• InChIKey: IOQVSVYBVUHHKS-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-oxopropyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: (3S)-3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

Database IDs

• PubChem SID: 164278438
• PubChem CID: 39378190

CALCULATED PROPERTIES

• Acid pKa: 12.03218
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9416431
• LogD (pH = 7.4): 1.941634
• Log P: 1.9416437
• Molar Refractivity: 116.0855 cm^3
• Polarizability: 43.5077 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds