N-[3-(azepan-1-yl)propyl]-1-[(3-chloranyl-4-methyl-phenyl)amino]isoquinoline-4-carboxamide

Systemtic Name: N-[3-(azepan-1-yl)propyl]-1-[(3-chloranyl-4-methyl-phenyl)amino]isoquinoline-4-carboxamide Openeye Name: N-[3-(azepan-1-yl)propyl]-1-(3-chloro-4-methyl-anilino)isoquinoline-4-carboxamide CAS Name: N-[3-(1-azepanyl)propyl]-1-(3-chloro-4-methylanilino)-4-isoquinolinecarboxamide IUPAC Name: N-[3-(azepan-1-yl)propyl]-1-(3-chloro-4-methylanilino)isoquinoline-4-carboxamide Traditional Name: N-[3-(azepan-1-yl)propyl]-1-(3-chloro-4-methyl-anilino)isoquinoline-4-carboxamide Formula: C26H31ClN4O MolecularWeight: 451.00354

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC2=NC=C(C3=CC=CC=C32)C(=O)NCCCN4CCCCCC4)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)NC2=NC=C(C3=CC=CC=C32)C(=O)NCCCN4CCCCCC4)Cl

InChI

InChI=1S/C26H31ClN4O/c1-19-11-12-20(17-24(19)27)30-25-22-10-5-4-9-21(22)23(18-29-25)26(32)28-13-8-16-31-14-6-2-3-7-15-31/h4-5,9-12,17-18H,2-3,6-8,13-16H2,1H3,(H,28,32)(H,29,30)