[2-[2-(4-methoxyphenyl)ethyl]pyridin-3-yl] adamantane-1-carboxylate hydrate hydrochloride

Systemtic Name: [2-[2-(4-methoxyphenyl)ethyl]pyridin-3-yl] adamantane-1-carboxylate hydrate hydrochloride Openeye Name: [2-[2-(4-methoxyphenyl)ethyl]-3-pyridyl] adamantane-1-carboxylate hydrate hydrochloride CAS Name: 1-adamantanecarboxylic acid [2-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl] ester hydrate hydrochloride IUPAC Name: [2-[2-(4-methoxyphenyl)ethyl]pyridin-3-yl] adamantane-1-carboxylate hydrate hydrochloride Traditional Name: adamantane-1-carboxylic acid [2-[2-(4-methoxyphenyl)ethyl]-3-pyridyl] ester hydrate hydrochloride Formula: C25H32ClNO4 MolecularWeight: 445.97888

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CCC2=C(C=CC=N2)OC(=O)C34CC5CC(C3)CC(C5)C4.O.Cl

Isomeric SMILES

COC1=CC=C(C=C1)CCC2=C(C=CC=N2)OC(=O)C34CC5CC(C3)CC(C5)C4.O.Cl

InChI

InChI=1S/C25H29NO3.ClH.H2O/c1-28-21-7-4-17(5-8-21)6-9-22-23(3-2-10-26-22)29-24(27)25-14-18-11-19(15-25)13-20(12-18)16-25;;/h2-5,7-8,10,18-20H,6,9,11-16H2,1H3;1H;1H2