Structural Complex
Chemical ID: A1L93
IUPAC Name: 9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2
InChI: InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1
InChI Key: IRBAWVGZNJIROV-SFHVURJKSA-N
Physiochemical Descriptor:
Formula: C22 H22 N2 O4
Molecular weight: 378.421
Hydrogen Bond Acceptor: 6
Hydrogen Bond Donor: 0
Rotatable Bonds: 3
Heavy Atoms: 28
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C22H22N2O4/c25-22-23-21(28-14-18-13-26-9-10-27-18)12-20-19-6-5-16(4-3-15-1-2-15)11-17(19)7-8-24(20)22/h5-6,11-12,15,18H,1-2,7-10,13-14H2/t18-/m0/s1
InChIKey InChI 1.06 IRBAWVGZNJIROV-SFHVURJKSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1N=C(OC[C@@H]2COCCO2)C=C3N1CCc4cc(ccc34)C#CC5CC5
SMILES CACTVS 3.385 O=C1N=C(OC[CH]2COCCO2)C=C3N1CCc4cc(ccc34)C#CC5CC5
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc2c(cc1C#CC3CC3)CCN4C2=CC(=NC4=O)OC[C@@H]5COCCO5
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1C#CC3CC3)CCN4C2=CC(=NC4=O)OCC5COCCO5
Chemical Database Mapping
Database Reference ID
DrugBank DB15346
PubChem 71616860
ZINC ZINC000143015712
SureChEMBL SCHEMBL15051377
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