methyl 3-(1-azanylisoquinolin-7-yl)-2-[1-[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]carbonylpyrrolidin-2-yl]propanoate

Systemtic Name: methyl 3-(1-azanylisoquinolin-7-yl)-2-[1-[4-(1-oxidanidylpyridin-1-ium-4-yl)phenyl]carbonylpyrrolidin-2-yl]propanoate Openeye Name: methyl 3-(1-amino-7-isoquinolyl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate CAS Name: 3-(1-amino-7-isoquinolinyl)-2-[1-[[4-(1-oxido-4-pyridin-1-iumyl)phenyl]-oxomethyl]-2-pyrrolidinyl]propanoic acid methyl ester IUPAC Name: methyl 3-(1-aminoisoquinolin-7-yl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propanoate Traditional Name: 3-(1-amino-7-isoquinolyl)-2-[1-[4-(1-oxidopyridin-1-ium-4-yl)benzoyl]pyrrolidin-2-yl]propionic acid methyl ester Formula: C29H28N4O4 MolecularWeight: 496.55702

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC2=C(C=C1)C=CN=C2N)C3CCCN3C(=O)C4=CC=C(C=C4)C5=CC=[N+](C=C5)[O-]

Isomeric SMILES

COC(=O)C(CC1=CC2=C(C=C1)C=CN=C2N)C3CCCN3C(=O)C4=CC=C(C=C4)C5=CC=[N+](C=C5)[O-]

InChI

InChI=1S/C29H28N4O4/c1-37-29(35)25(18-19-4-5-22-10-13-31-27(30)24(22)17-19)26-3-2-14-33(26)28(34)23-8-6-20(7-9-23)21-11-15-32(36)16-12-21/h4-13,15-17,25-26H,2-3,14,18H2,1H3,(H2,30,31)