1-[(1S)-1-{[(2S,3R,11bR)-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; bis(p...

General Information

Structure

Molecular Formula

C₃₅H₅₁Cl₄N₃O₁₃

Molecular Mass

863.60374

Exact Mass

861.21759943

Charge

InChI

InChI=1S/C35H49Cl2N3O5.2ClHO4/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;2*2-1(3,4)5/h17-20,23,26,29-30H,6-16,21-22H2,1-5H3;2*(H,2,3,4,5)/t23-,26-,29+,30-;;/m0../s1

InChIKey

XOUMFRJBHHYLTE-ZEMDNFPKSA-N

Canonic Smiles

O[Cl](=O)(=O)=O.O[Cl](=O)(=O)=O.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(CCc2cc(c(cc2[C@@H]1C[C@@H]1C[C@H]2N(CCc3c2cc(c(c3)OC)OC)C[C@@H]1CC)OC)OC)C(=O)CN(CCCl)CCCl.[Cl](=O)(=O)(=O)O.[Cl](=O)(=O)(=O)O

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-[(1S)-1-{[(2S,3R,11bR)-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; bis(perchloric acid)

IUPAC name

1-[(1S)-1-{[(2S,3R,11bR)-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; bis(perchloric acid)

Synonyms

2-[di(2-chloroethyl)amino]-1-{1-[(3-ethyl-9,10-dimethoxy-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinolin-2-yl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydro-2-isoquinolinyl}-1-ethanone diperchlorate

Names and Identifiers

Registration numbers

PubChem CID

71299457

PubChem SID

162069125

MDL Number

MFCD01566354

Registration numbers

Properties

No Data Available

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