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

• ChemBase ID: 222673
• Molecular Formular: C22H23N3O5
• Molecular Mass: 409.43512
• Monoisotopic Mass: 409.16377085
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C22H23N3O5/c1-29-18-9-13-7-8-25(12-14(13)10-19(18)30-2)20(26)11-17-22(28)23-16-6-4-3-5-15(16)21(27)24-17/h3-6,9-10,17H,7-8,11-12H2,1-2H3,(H,23,28)(H,24,27)/t17-/m0/s1
• InChIKey: BHHFZGPNISJHBB-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278583
• PubChem CID: 39378369

CALCULATED PROPERTIES

• Acid pKa: 12.018228
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6529824
• LogD (pH = 7.4): 1.6529726
• Log P: 1.6529825
• Molar Refractivity: 111.3305 cm^3
• Polarizability: 41.673786 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds