Structural Complex
Chemical ID: A1JU4
IUPAC Name: 5-[(4~{S})-4-(4-hydroxyphenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-~{N},~{N}-dimethyl-pyridine-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1c2[nH]nc(-c3ccccc3)c2[C@H](c2ccccc2)N1c1cccnc1
InChI: InChI=1S/C22H16N4O/c27-22-20-18(19(24-25-20)15-8-3-1-4-9-15)21(16-10-5-2-6-11-16)26(22)17-12-7-13-23-14-17/h1-14,21H,(H,24,25)/t21-/m0/s1
InChI Key: VCAXBVCTWNRFIC-NRFANRHFSA-N
Physiochemical Descriptor:
Formula: C25 H21 N5 O3
Molecular weight: 439.466
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 4
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 5-[(4~{S})-4-(4-hydroxyphenyl)-6-oxidanylidene-3-phenyl-1,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]-~{N},~{N}-dimethyl-pyridine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C25H21N5O3/c1-29(2)24(32)19-13-10-17(14-26-19)30-23(16-8-11-18(31)12-9-16)20-21(15-6-4-3-5-7-15)27-28-22(20)25(30)33/h3-14,23,31H,1-2H3,(H,27,28)/t23-/m0/s1
InChIKey InChI 1.06 QDSWQYZIUWIFDJ-QHCPKHFHSA-N
SMILES_CANONICAL CACTVS 3.385 CN(C)C(=O)c1ccc(cn1)N2[C@@H](c3ccc(O)cc3)c4c([nH]nc4c5ccccc5)C2=O
SMILES CACTVS 3.385 CN(C)C(=O)c1ccc(cn1)N2[CH](c3ccc(O)cc3)c4c([nH]nc4c5ccccc5)C2=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1ccc(cn1)N2[C@H](c3c(n[nH]c3C2=O)c4ccccc4)c5ccc(cc5)O
SMILES OpenEye OEToolkits 2.0.7 CN(C)C(=O)c1ccc(cn1)N2C(c3c(n[nH]c3C2=O)c4ccccc4)c5ccc(cc5)O
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