N-[(2R)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide hydrate

Systemtic Name: N-[(2R)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide hydrate Openeye Name: N-[(1R)-1-benzyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]adamantane-1-carboxamide hydrate CAS Name: N-[(2R)-1-phenyl-3-[4-(2-pyrimidinyl)-1-piperazinyl]propan-2-yl]-1-adamantanecarboxamide hydrate IUPAC Name: N-[(2R)-1-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]adamantane-1-carboxamide hydrate Traditional Name: N-[(1R)-1-benzyl-2-[4-(2-pyrimidyl)piperazino]ethyl]adamantane-1-carboxamide hydrate Formula: C56H76N10O3 MolecularWeight: 937.26784

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1CC(CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6.C1CN(CCN1CC(CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6.O

Isomeric SMILES

C1CN(CCN1C[C@@H](CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6.C1CN(CCN1C[C@@H](CC2=CC=CC=C2)NC(=O)C34CC5CC(C3)CC(C5)C4)C6=NC=CC=N6.O

InChI

InChI=1S/2C28H37N5O.H2O/c2*34-26(28-17-22-13-23(18-28)15-24(14-22)19-28)31-25(16-21-5-2-1-3-6-21)20-32-9-11-33(12-10-32)27-29-7-4-8-30-27;/h2*1-8,22-25H,9-20H2,(H,31,34);1H2/t2*22?,23?,24?,25-,28?;/m11./s1