4-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-8a,9-dihydroxanthen-9-yl)benzoic acid

Systemtic Name: 4-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethylcarbamoyl]-2-(3-oxidanyl-6-oxidanylidene-8a,9-dihydroxanthen-9-yl)benzoic acid Openeye Name: 4-[2-[[N-cyano-N'-[3-[3-(1-piperidylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid CAS Name: 4-[[2-[[(cyanoamino)-[3-[3-(1-piperidinylmethyl)phenoxy]propylimino]methyl]amino]ethylamino]-oxomethyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid IUPAC Name: 4-[2-[[N-cyano-N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]carbamimidoyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxo-8a,9-dihydroxanthen-9-yl)benzoic acid Traditional Name: 4-[2-[[N-cyano-N'-[3-[3-(piperidinomethyl)phenoxy]propyl]amidino]amino]ethylcarbamoyl]-2-(3-hydroxy-6-keto-8a,9-dihydroxanthen-9-yl)benzoic acid Formula: C40H42N6O7 MolecularWeight: 718.79748

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC(=C(C=C3)C(=O)O)C4C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)NC#N

Isomeric SMILES

C1CCN(CC1)CC2=CC(=CC=C2)OCCCN=C(NCCNC(=O)C3=CC(=C(C=C3)C(=O)O)C4C5C=CC(=O)C=C5OC6=C4C=CC(=C6)O)NC#N

InChI

InChI=1S/C40H42N6O7/c41-25-45-40(43-14-5-19-52-30-7-4-6-26(20-30)24-46-17-2-1-3-18-46)44-16-15-42-38(49)27-8-11-31(39(50)51)34(21-27)37-32-12-9-28(47)22-35(32)53-36-23-29(48)10-13-33(36)37/h4,6-13,20-23,32,37,48H,1-3,5,14-19,24H2,(H,42,49)(H,50,51)(H2,43,44,45)