2-[(3-cyanopyridin-2-yl)methylamino]-5,6-dimethoxy-4-piperidin-4-yl-3-propyl-benzamide hydrate

Systemtic Name: 2-[(3-cyanopyridin-2-yl)methylamino]-5,6-dimethoxy-4-piperidin-4-yl-3-propyl-benzamide hydrate Openeye Name: 2-[(3-cyano-2-pyridyl)methylamino]-5,6-dimethoxy-4-(4-piperidyl)-3-propyl-benzamide hydrate CAS Name: 2-[(3-cyano-2-pyridinyl)methylamino]-5,6-dimethoxy-4-(4-piperidinyl)-3-propylbenzamide hydrate IUPAC Name: 2-[(3-cyanopyridin-2-yl)methylamino]-5,6-dimethoxy-4-piperidin-4-yl-3-propylbenzamide hydrate Traditional Name: 2-[(3-cyano-2-pyridyl)methylamino]-5,6-dimethoxy-4-(4-piperidyl)-3-propyl-benzamide hydrate Formula: C24H33N5O4 MolecularWeight: 455.54992

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=C(C(=C(C(=C1NCC2=C(C=CC=N2)C#N)C(=O)N)OC)OC)C3CCNCC3.O

Isomeric SMILES

CCCC1=C(C(=C(C(=C1NCC2=C(C=CC=N2)C#N)C(=O)N)OC)OC)C3CCNCC3.O

InChI

InChI=1S/C24H31N5O3.H2O/c1-4-6-17-19(15-8-11-27-12-9-15)22(31-2)23(32-3)20(24(26)30)21(17)29-14-18-16(13-25)7-5-10-28-18;/h5,7,10,15,27,29H,4,6,8-9,11-12,14H2,1-3H3,(H2,26,30);1H2