Structural Complex
Chemical ID: A1JUR
IUPAC Name: 2-[4-(dimethylamino)piperidin-1-yl]-7-ethoxy-~{N}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc(CN2CCC(Nc3cc(N4CCCCC4)nc4ccccc34)CC2)cc1
InChI: InChI=1S/C26H32N4/c1-3-9-21(10-4-1)20-29-17-13-22(14-18-29)27-25-19-26(30-15-7-2-8-16-30)28-24-12-6-5-11-23(24)25/h1,3-6,9-12,19,22H,2,7-8,13-18,20H2,(H,27,28)
InChI Key: TWQUBSHKZHCOBN-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C30 H41 N5 O
Molecular weight: 487.679
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 1
Rotatable Bonds: 11
Heavy Atoms: 36
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 2-[4-(dimethylamino)piperidin-1-yl]-7-ethoxy-~{N}-[1-(phenylmethyl)piperidin-4-yl]quinolin-4-amine
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C30H41N5O/c1-4-36-26-10-11-27-28(20-26)32-30(35-18-14-25(15-19-35)33(2)3)21-29(27)31-24-12-16-34(17-13-24)22-23-8-6-5-7-9-23/h5-11,20-21,24-25H,4,12-19,22H2,1-3H3,(H,31,32)
InChIKey InChI 1.06 SLLILIQVSACQIO-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)N(C)C
SMILES CACTVS 3.385 CCOc1ccc2c(NC3CCN(CC3)Cc4ccccc4)cc(nc2c1)N5CCC(CC5)N(C)C
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)N(C)C
SMILES OpenEye OEToolkits 2.0.7 CCOc1ccc2c(c1)nc(cc2NC3CCN(CC3)Cc4ccccc4)N5CCC(CC5)N(C)C
Chemical Database Mapping
Database Reference ID
PubChem 178273429
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