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Summary Geometry Related PDB entries

A1L93

Summary

Name:	9-(2-cyclopropylethynyl)-2-[[(2~{S})-1,4-dioxan-2-yl]methoxy]-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
Formula:	C22 H22 N2 O4
Formal charge:	0
Formula weight:	378.421 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
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

255900

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