Structural Complex
Chemical ID: A1JKJ
IUPAC Name: [(2~{R})-4-(2-azanyl-[1,3]oxazolo[4,5-c]pyridin-7-yl)morpholin-2-yl]-[(1~{S})-6,8-bis(chloranyl)-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C([C@H]1CN(c2cncc3ncoc23)CCO1)N1CCc2ccccc2C1
InChI: InChI=1S/C20H20N4O3/c25-20(24-6-5-14-3-1-2-4-15(14)11-24)18-12-23(7-8-26-18)17-10-21-9-16-19(17)27-13-22-16/h1-4,9-10,13,18H,5-8,11-12H2/t18-/m1/s1
InChI Key: DQZUQGYRUNTGFZ-GOSISDBHSA-N
Physiochemical Descriptor:
Formula: C21 H21 Cl2 N5 O3
Molecular weight: 462.329
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 1
Rotatable Bonds: 4
Heavy Atoms: 31
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 [(2~{R})-4-(2-azanyl-[1,3]oxazolo[4,5-c]pyridin-7-yl)morpholin-2-yl]-[(1~{S})-6,8-bis(chloranyl)-1-methyl-3,4-dihydro-1~{H}-isoquinolin-2-yl]methanone
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C21H21Cl2N5O3/c1-11-18-12(6-13(22)7-14(18)23)2-3-28(11)20(29)17-10-27(4-5-30-17)16-9-25-8-15-19(16)31-21(24)26-15/h6-9,11,17H,2-5,10H2,1H3,(H2,24,26)/t11-,17+/m0/s1
InChIKey InChI 1.06 OOGXKSGMPYMQBZ-APPDUMDISA-N
SMILES_CANONICAL CACTVS 3.385 C[C@@H]1N(CCc2cc(Cl)cc(Cl)c12)C(=O)[C@H]3CN(CCO3)c4cncc5nc(N)oc45
SMILES CACTVS 3.385 C[CH]1N(CCc2cc(Cl)cc(Cl)c12)C(=O)[CH]3CN(CCO3)c4cncc5nc(N)oc45
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C[C@H]1c2c(cc(cc2Cl)Cl)CCN1C(=O)[C@H]3CN(CCO3)c4cncc5c4oc(n5)N
SMILES OpenEye OEToolkits 2.0.7 CC1c2c(cc(cc2Cl)Cl)CCN1C(=O)C3CN(CCO3)c4cncc5c4oc(n5)N
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