Structural Complex
Chemical ID: A1ERH
IUPAC Name: (3~{a}~{R},7~{a}~{S})-2-[(2~{R})-1-[(2~{R},4~{R})-2-methyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1[C@H]2CCCC[C@H]2C(=O)N1CC(=O)N1CC[C@@H](Nc2ccccc2)c2ccccc21
InChI: InChI=1S/C25H27N3O3/c29-23(16-28-24(30)18-10-4-5-11-19(18)25(28)31)27-15-14-21(20-12-6-7-13-22(20)27)26-17-8-2-1-3-9-17/h1-3,6-9,12-13,18-19,21,26H,4-5,10-11,14-16H2/t18-,19+,21-/m1/s1
InChI Key: ZHIZOEWCCFRGNJ-SVFBPWRDSA-N
Physiochemical Descriptor:
Formula: C27 H31 N3 O3
Molecular weight: 445.553
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 33
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (3~{a}~{R},7~{a}~{S})-2-[(2~{R})-1-[(2~{R},4~{R})-2-methyl-4-phenylazanyl-3,4-dihydro-2~{H}-quinolin-1-yl]-1-oxidanylidene-propan-2-yl]-3~{a},4,5,6,7,7~{a}-hexahydroisoindole-1,3-dione
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C27H31N3O3/c1-17-16-23(28-19-10-4-3-5-11-19)22-14-8-9-15-24(22)29(17)25(31)18(2)30-26(32)20-12-6-7-13-21(20)27(30)33/h3-5,8-11,14-15,17-18,20-21,23,28H,6-7,12-13,16H2,1-2H3/t17-,18-,20-,21+,23-/m1/s1
InChIKey InChI 1.06 PSCGFZKDBAPWLN-XLQGDHTPSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1C[C@@H](Nc2ccccc2)c3ccccc3N1C(=O)[C@@H](C)N4C(=O)[C@@H]5CCCC[C@@H]5C4=O
SMILES CACTVS 3.385 C[CH]1C[CH](Nc2ccccc2)c3ccccc3N1C(=O)[CH](C)N4C(=O)[CH]5CCCC[CH]5C4=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@@H]1C[C@H](c2ccccc2N1C(=O)[C@@H](C)N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)Nc5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CC1CC(c2ccccc2N1C(=O)C(C)N3C(=O)C4CCCCC4C3=O)Nc5ccccc5
Chemical Database Mapping
Database Reference ID
PubChem 1614113
ZINC ZINC000001840705
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