(3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloranyl-7H-purin-6-yl)piperidine-3-carboxamide

Systemtic Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloranyl-7H-purin-6-yl)piperidine-3-carboxamide Openeye Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloro-7H-purin-6-yl)piperidine-3-carboxamide CAS Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloro-7H-purin-6-yl)-3-piperidinecarboxamide IUPAC Name: (3S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chloro-7H-purin-6-yl)piperidine-3-carboxamide Traditional Name: (3S)-1-(2-chloro-7H-purin-6-yl)-N-piperonyl-nipecotamide Formula: C19H19ClN6O3 MolecularWeight: 414.84556

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C2=NC(=NC3=C2NC=N3)Cl)C(=O)NCC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C[C@@H](CN(C1)C2=NC(=NC3=C2NC=N3)Cl)C(=O)NCC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C19H19ClN6O3/c20-19-24-16-15(22-9-23-16)17(25-19)26-5-1-2-12(8-26)18(27)21-7-11-3-4-13-14(6-11)29-10-28-13/h3-4,6,9,12H,1-2,5,7-8,10H2,(H,21,27)(H,22,23,24,25)/t12-/m0/s1