Structural Complex
Chemical ID: A1CLC
IUPAC Name: (4M)-4-(3-bromophenyl)-2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Nc1ccccn1)c1cnc2c(c1-c1ccccc1)C(=O)CCC2
InChI: InChI=1S/C21H17N3O2/c25-17-10-6-9-16-20(17)19(14-7-2-1-3-8-14)15(13-23-16)21(26)24-18-11-4-5-12-22-18/h1-5,7-8,11-13H,6,9-10H2,(H,22,24,26)
InChI Key: QNQRQGYDQLJTOI-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C23 H20 Br N3 O2
Molecular weight: 450.328
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 5
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4M)-4-(3-bromophenyl)-2-methyl-N-(6-methylpyridin-2-yl)-5-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
OpenEye OEToolkits 3.1.0.0 4-(3-bromophenyl)-2-methyl-~{N}-(6-methylpyridin-2-yl)-5-oxidanylidene-7,8-dihydro-6~{H}-quinoline-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Nc1cccc(C)n1)c1c(c2cccc(Br)c2)c2C(=O)CCCc2nc1C
InChI InChI 1.06 InChI=1S/C23H20BrN3O2/c1-13-6-3-11-19(25-13)27-23(29)20-14(2)26-17-9-5-10-18(28)22(17)21(20)15-7-4-8-16(24)12-15/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,25,27,29)
InChIKey InChI 1.06 NUAOBZIZQFOKSM-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cccc(NC(=O)c2c(C)nc3CCCC(=O)c3c2c4cccc(Br)c4)n1
SMILES CACTVS 3.385 Cc1cccc(NC(=O)c2c(C)nc3CCCC(=O)c3c2c4cccc(Br)c4)n1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cccc(n1)NC(=O)c2c(nc3c(c2c4cccc(c4)Br)C(=O)CCC3)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cccc(n1)NC(=O)c2c(nc3c(c2c4cccc(c4)Br)C(=O)CCC3)C
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