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|2-[di(...

General Information

Structure

Molecular Formula

C₃₅H₄₉Cl₂N₃O₅

Molecular Mass

662.68666

Exact Mass

661.30492704

Charge

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

Canonic 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

Isomeric 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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.770865

LogD (pH = 7.4)

4.600237

Log P

5.3186774

Molar Refractivity

181.4322

Polarizability

70.62547

Polar Surface Area

63.71

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

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

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

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

Names and Identifiers

Registration numbers

PubChem SID

162069126

PubChem CID

71299459

MDL Number

MFCD00830390

Registration numbers

Properties

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