N-(1-azanylisoquinolin-6-yl)-3-(3-bromanyl-4-ethyl-phenyl)-3-(ethylamino)-2-oxidanyl-propanamide; benzamide

Systemtic Name: N-(1-azanylisoquinolin-6-yl)-3-(3-bromanyl-4-ethyl-phenyl)-3-(ethylamino)-2-oxidanyl-propanamide; benzamide Openeye Name: N-(1-amino-6-isoquinolyl)-3-(3-bromo-4-ethyl-phenyl)-3-(ethylamino)-2-hydroxy-propanamide; benzamide CAS Name: N-(1-amino-6-isoquinolinyl)-3-(3-bromo-4-ethylphenyl)-3-(ethylamino)-2-hydroxypropanamide; benzamide IUPAC Name: N-(1-aminoisoquinolin-6-yl)-3-(3-bromo-4-ethylphenyl)-3-(ethylamino)-2-hydroxypropanamide; benzamide Traditional Name: N-(1-amino-6-isoquinolyl)-3-(3-bromo-4-ethyl-phenyl)-3-(ethylamino)-2-hydroxy-propionamide; benzamide Formula: C29H32BrN5O3 MolecularWeight: 578.50008

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=C(C=C1)C(C(C(=O)NC2=CC3=C(C=C2)C(=NC=C3)N)O)NCC)Br.C1=CC=C(C=C1)C(=O)N

Isomeric SMILES

CCC1=C(C=C(C=C1)C(C(C(=O)NC2=CC3=C(C=C2)C(=NC=C3)N)O)NCC)Br.C1=CC=C(C=C1)C(=O)N

InChI

InChI=1S/C22H25BrN4O2.C7H7NO/c1-3-13-5-6-15(12-18(13)23)19(25-4-2)20(28)22(29)27-16-7-8-17-14(11-16)9-10-26-21(17)24;8-7(9)6-4-2-1-3-5-6/h5-12,19-20,25,28H,3-4H2,1-2H3,(H2,24,26)(H,27,29);1-5H,(H2,8,9)