Structural Complex
Chemical ID: EMQ
IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-{[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl}urea
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc([C@@H]2Nc3ccccc3[C@H]3OCCC[C@H]32)cc1
InChI: InChI=1S/C18H19NO/c1-2-7-13(8-3-1)17-15-10-6-12-20-18(15)14-9-4-5-11-16(14)19-17/h1-5,7-9,11,15,17-19H,6,10,12H2/t15-,17-,18+/m0/s1
InChI Key: NNBCJSIAXXSBNX-RYQLBKOJSA-N
Physiochemical Descriptor:
Formula: C25 H31 F3 N4 O2
Molecular weight: 476.534
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 3
Rotatable Bonds: 8
Heavy Atoms: 34
Systematic name
Program Version Descriptor
OpenEye OEToolkits 1.6.1 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-3-(2-dimethylaminoethyl)urea
Chemical Descriptors
Type Program Version Descriptor
SMILES_CANONICAL CACTVS 3.352 CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4
SMILES CACTVS 3.352 CN(C)CCNC(=O)NC[CH]1CC[CH]2[CH](Nc3ccc(cc3[CH]2O1)C(F)(F)F)c4ccccc4
SMILES_CANONICAL OpenEye OEToolkits 1.7.0 CN(C)CCNC(=O)NC[C@H]1CC[C@H]2[C@@H](Nc3ccc(cc3[C@H]2O1)C(F)(F)F)c4ccccc4
SMILES OpenEye OEToolkits 1.7.0 CN(C)CCNC(=O)NCC1CCC2C(Nc3ccc(cc3C2O1)C(F)(F)F)c4ccccc4
InChI InChI 1.03 InChI=1S/C25H31F3N4O2/c1-32(2)13-12-29-24(33)30-15-18-9-10-19-22(16-6-4-3-5-7-16)31-21-11-8-17(25(26,27)28)14-20(21)23(19)34-18/h3-8,11,14,18-19,22-23,31H,9-10,12-13,15H2,1-2H3,(H2,29,30,33)/t18-,19+,22+,23+/m1/s1
InChIKey InChI 1.03 MARIUIDCPUZLKZ-FUKQBSRTSA-N
Chemical Database Mapping
Database Reference ID
PubChem 23634407
ZINC ZINC000044460257
SureChEMBL SCHEMBL369891
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