(Dhq)2phal

C₄₈H₅₄N₆O₄CAS 140924-50-1779.00 g/mol

Open in Covalent MOL file

Ether Tertiary amine

Properties

Molecular formula: C₄₈H₅₄N₆O₄
Molar mass: 779.00 g/mol
Exact mass: 778.4207 Da
logP: 9.22Crippen estimate
Polar surface area: 95.0 Å²
H-bond donors / acceptors: 0 / 10
Rotatable bonds: 12
Stereocentres: R, S, S, R, R, S, S, Rin SMILES atom order

Hazards

Warning

H317 May cause an allergic skin reaction97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

140924-50-1

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(OC)cc23)[C@@H]2C[C@@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(OC)cc12

InChIKey

YUCBLVFHJWOYDN-PDNPBWJSSA-N

InChI

InChI=1S/C48H54N6O4/c1-5-29-27-53-21-17-31(29)23-43(53)45(35-15-19-49-41-13-11-33(55-3)25-39(35)41)57-47-37-9-7-8-10-38(37)48(52-51-47)58-46(44-24-32-18-22-54(44)28-30(32)6-2)36-16-20-50-42-14-12-34(56-4)26-40(36)42/h7-16,19-20,25-26,29-32,43-46H,5-6,17-18,21-24,27-28H2,1-4H3/t29-,30-,31-,32-,43-,44-,45+,46+/m0/s1

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Names and synonyms

6 names

Cinchonan, 9,9′′-[1,4-phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxy-, (8α,9R)-(8′′α,9′′R)-
(8α,9R)-(8′′α,9′′R)-9,9′′-[1,4-Phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan]
1,4-Bis(dihydroquinine)phthalazine
1,4-Bis(9-O-dihydroquininyl)phthalazine
1,4-Bis(9-O-dihydroquinyl)phthalazine
(8α,9R)-(8′′α,9′′R)-9,9′′-[1,4-Phthalazinediylbis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan] [(DHQ)2PHAL]

Work with (Dhq)2phal

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

(8α,9R)-(8′′α,9′′R)-9,9′′-[(2,5-Diphenyl-4,6-pyrimidinediyl)bis(oxy)]bis[10,11-dihydro-6′-methoxycinchonan]149820-65-577 % similar 1,4-Bis[[(8α,9R)-10,11-dihydro-6′-methoxycinchonan-9-yl]oxy]-9,10-anthracenedione176097-24-872 % similar Dihydroquinidine1435-55-869 % similar Quinine130-95-051 % similar Quinidine56-54-251 % similar Quinine hydrochloride130-89-249 % similar (-)-Quinine dihydrochloride60-93-549 % similar Quinine hydrochloride dihydrate6119-47-748 % similar

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

Same formula

1,4-Bis(dihydroquinidine)phthalazine140853-10-7

Elsewhere

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