Structural Complex
Chemical ID: A1ENU
IUPAC Name: ~{N}-(4-ethoxyphenyl)-4-[(10~{R},15~{S})-10-(4-methylphenyl)-12,14-bis(oxidanylidene)-8,11,13-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccc1)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@@H](c4ccccc4)N3C2=O)cc1
InChI: InChI=1S/C32H24N4O3/c37-30(33-22-11-5-2-6-12-22)21-15-17-23(18-16-21)35-31(38)27-19-25-24-13-7-8-14-26(24)34-28(25)29(36(27)32(35)39)20-9-3-1-4-10-20/h1-18,27,29,34H,19H2,(H,33,37)/t27-,29+/m0/s1
InChI Key: OGWGTWZQMUGVML-LMSSTIIKSA-N
Physiochemical Descriptor:
Formula: C35 H30 N4 O4
Molecular weight: 570.637
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 43
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-(4-ethoxyphenyl)-4-[(10~{R},15~{S})-10-(4-methylphenyl)-12,14-bis(oxidanylidene)-8,11,13-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C35H30N4O4/c1-3-43-26-18-14-24(15-19-26)36-33(40)23-12-16-25(17-13-23)38-34(41)30-20-28-27-6-4-5-7-29(27)37-31(28)32(39(30)35(38)42)22-10-8-21(2)9-11-22/h4-19,30,32,37H,3,20H2,1-2H3,(H,36,40)/t30-,32+/m0/s1
InChIKey InChI 1.06 TWVNKXGXAVLXDQ-XDFJSJKPSA-N
SMILES_CANONICAL CACTVS 3.385 CCOc1ccc(NC(=O)c2ccc(cc2)N3C(=O)[C@@H]4Cc5c([nH]c6ccccc56)[C@H](N4C3=O)c7ccc(C)cc7)cc1
SMILES CACTVS 3.385 CCOc1ccc(NC(=O)c2ccc(cc2)N3C(=O)[CH]4Cc5c([nH]c6ccccc56)[CH](N4C3=O)c7ccc(C)cc7)cc1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCOc1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)[C@@H]4Cc5c6ccccc6[nH]c5[C@H](N4C3=O)c7ccc(cc7)C
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc(cc1)NC(=O)c2ccc(cc2)N3C(=O)C4Cc5c6ccccc6[nH]c5C(N4C3=O)c7ccc(cc7)C
Chemical Database Mapping
Database Reference ID
PubChem 95374358
ZINC ZINC000070707365
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