(8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan]

C₅₆H₆₀N₆O₄CAS 149820-65-5881.13 g/mol

Open in Covalent MOL file

Ether Tertiary amine

Properties

Molecular formula: C₅₆H₆₀N₆O₄
Molar mass: 881.13 g/mol
Exact mass: 880.4676 Da
logP: 11.41Crippen estimate
Polar surface area: 95.0 Å²
H-bond donors / acceptors: 0 / 10
Rotatable bonds: 14
Stereocentres: R, S, S, R, R, S, S, Rin SMILES atom order

Identifiers

CAS number

149820-65-5

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(OC)cc12

InChIKey

SWKRDCRSJPRVNF-CVCJRGCISA-N

InChI

InChI=1S/C56H60N6O4/c1-5-35-33-61-27-23-39(35)29-49(61)52(43-21-25-57-47-19-17-41(63-3)31-45(43)47)65-55-51(37-13-9-7-10-14-37)56(60-54(59-55)38-15-11-8-12-16-38)66-53(50-30-40-24-28-62(50)34-36(40)6-2)44-22-26-58-48-20-18-42(64-4)32-46(44)48/h7-22,25-26,31-32,35-36,39-40,49-50,52-53H,5-6,23-24,27-30,33-34H2,1-4H3/t35-,36-,39-,40-,49-,50-,52+,53+/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

Cinchonan, 9,9′′-[(2,5-diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxy-, (8α,9R)-(8′′α,9′′R)-
(DHQ)2PYR
2,5-Diphenyl-4,6-bis(9-O-dihydroquininyl)pyrimidine
2,5-Diphenyl-4,6-bis(9-O-dihydroquinyl)pyrimidine
2,5-Diphenyl-4,6-bis(dihydroquinine)pyrimidine

Work with (8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan]

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

Similar compounds

1,4-Bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-9,10-anthracenedione176097-24-866 % similar Dihydroquinidine1435-55-863 % similar Quinine130-95-047 % similar Quinidine56-54-247 % similar Quinine hydrochloride130-89-245 % similar (-)-Quinine dihydrochloride60-93-545 % similar Quinine hydrochloride dihydrate6119-47-744 % similar Quinine bisulfate549-56-443 % similar

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

Elsewhere

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