1-[(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethan-1-one

• ChemBase ID: 82007
• Molecular Formular: C35H49Cl2N3O5
• Molecular Mass: 662.68666
• Monoisotopic Mass: 661.30492704
• SMILES: N1([C@@H](c2cc(c(cc2CC1)OC)OC)C[C@@H]1C[C@H]2c3c(cc(c(c3)OC)OC)CCN2C[C@@H]1CC)C(=O)CN(CCCl)CCCl
• Canonical SMILES: ClCCN(CC(=O)N1CCc2c([C@H]1C[C@@H]1C[C@@H]3N(C[C@@H]1CC)CCc1c3cc(OC)c(c1)OC)cc(c(c2)OC)OC)CCCl
• InChI: InChI=1S/C35H49Cl2N3O5/c1-6-23-21-39-11-7-24-17-31(42-2)33(44-4)19-27(24)29(39)15-26(23)16-30-28-20-34(45-5)32(43-3)18-25(28)8-12-40(30)35(41)22-38(13-9-36)14-10-37/h17-20,23,26,29-30H,6-16,21-22H2,1-5H3/t23-,26-,29-,30+/m0/s1
• InChIKey: VFBRDXSMQKKJLN-MYMNFAFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[(1R)-1-{[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl]methyl}-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-[bis(2-chloroethyl)amino]ethanone
• Synonyms: 2-[di(2-chloroethyl)amino]-1-{1-[(3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexa hydro-2H-pyrido[2,1-a]isoquinolin-2-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrah ydroisoquinolin-2-yl}ethan-1-one

Database IDs

• MDL Number: MFCD00830390
• PubChem SID: 162069126
• PubChem CID: 71299459

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.770865
• LogD (pH = 7.4): 4.600237
• Log P: 5.3186774
• Molar Refractivity: 181.4322 cm^3
• Polarizability: 70.62547 Å^3
• Polar Surface Area: 63.71 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false