ISDA: 26QH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E94

IUPAC Name: Eliglustat

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2c(cc1CCCN1CCCC1)OCCO2

InChI: InChI=1S/C15H21NO2/c1-2-8-16(7-1)9-3-4-13-5-6-14-15(12-13)18-11-10-17-14/h5-6,12H,1-4,7-11H2

InChI Key: XSUPXDHELKTULZ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H36 N2 O4

Molecular weight: 404.543

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R},2~{R})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxidanyl-3-pyrrolidin-1-yl-propan-2-yl]octanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/t19-,23-/m1/s1
InChIKey	InChI	1.06	FJZZPCZKBUKGGU-AUSIDOKSSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c2ccc3OCCOc3c2
SMILES	CACTVS	3.385	CCCCCCCC(=O)N[CH](CN1CCCC1)[CH](O)c2ccc3OCCOc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](c2ccc3c(c2)OCCO3)O
SMILES	OpenEye OEToolkits	2.0.7	CCCCCCCC(=O)NC(CN1CCCC1)C(c2ccc3c(c2)OCCO3)O