1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

Systemtic Name: 1-[(2S)-2-[(1-azanylisoquinolin-6-yl)methylcarbamoyl]azetidin-1-yl]carbonyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid Openeye Name: 1-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid CAS Name: 1-[[(2S)-2-[[(1-amino-6-isoquinolinyl)methylamino]-oxomethyl]-1-azetidinyl]-oxomethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid IUPAC Name: 1-[(2S)-2-[(1-aminoisoquinolin-6-yl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid Traditional Name: 1-[(2S)-2-[(1-amino-6-isoquinolyl)methylcarbamoyl]azetidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid Formula: C25H25N5O4 MolecularWeight: 459.4971

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C1C(=O)NCC2=CC3=C(C=C2)C(=NC=C3)N)C(=O)C4C5=CC=CC=C5CCN4C(=O)O

Isomeric SMILES

C1CN([C@@H]1C(=O)NCC2=CC3=C(C=C2)C(=NC=C3)N)C(=O)C4C5=CC=CC=C5CCN4C(=O)O

InChI

InChI=1S/C25H25N5O4/c26-22-19-6-5-15(13-17(19)7-10-27-22)14-28-23(31)20-9-12-29(20)24(32)21-18-4-2-1-3-16(18)8-11-30(21)25(33)34/h1-7,10,13,20-21H,8-9,11-12,14H2,(H2,26,27)(H,28,31)(H,33,34)/t20-,21?/m0/s1