chempirical

2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)

C53H68N2O16CAS 64228-78-0989.13 g/mol

Open in Covalent MOL file
OOONOOOONOOOOOOHOOOH
Carboxylic acidEsterEtherTertiary amine

Properties

Molecular formula
C53H68N2O16
Molar mass
989.13 g/mol
Exact mass
988.4569 Da
logP
6.93Crippen estimate
Polar surface area
207.5 Ų
H-bond donors / acceptors
2 / 16
Rotatable bonds
24

Identifiers

CAS number
64228-78-0
SMILES
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CCC(=O)OCCCCCOC(=O)CCN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=C(O)C(=O)O
InChIKey
CTRHJROIKMLEGA-UHFFFAOYSA-N
InChI
InChI=1S/C51H66N2O12.C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;(H,3,4)(H,5,6)

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Names and synonyms

1 names
  • 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 1,5-pentanediyl ester, ethanedioate (1:2)

Work with 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2)

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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