(2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(propan-2-yl)propanamide

• ChemBase ID: 218861
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(N1Cc2c(cc(c(c2)OC)OC)CC1)N[C@H](C(=O)NC(C)C)C
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)N[C@H](C(=O)NC(C)C)C
• InChI: InChI=1S/C18H27N3O4/c1-11(2)19-17(22)12(3)20-18(23)21-7-6-13-8-15(24-4)16(25-5)9-14(13)10-21/h8-9,11-12H,6-7,10H2,1-5H3,(H,19,22)(H,20,23)/t12-/m0/s1
• InChIKey: YSPAMYDJOJSZQJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)amino]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonylamino)-N-isopropylpropanamide

Database IDs

• PubChem SID: 164274771
• PubChem CID: 16408805

CALCULATED PROPERTIES

• Acid pKa: 14.477986
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9930774
• LogD (pH = 7.4): 0.9930774
• Log P: 0.9930774
• Molar Refractivity: 95.1461 cm^3
• Polarizability: 36.629494 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds