ISDA: 5QBK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D97

IUPAC Name: (1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ncc(CN[C@H]3C[C@@H](N4CCOCC4)[C@@H]4OC[C@H]3O4)cc2c1

InChI: InChI=1S/C20H25N3O3/c1-2-4-16-15(3-1)9-14(11-21-16)12-22-17-10-18(20-25-13-19(17)26-20)23-5-7-24-8-6-23/h1-4,9,11,17-20,22H,5-8,10,12-13H2/t17-,18+,19+,20+/m0/s1

InChI Key: FVXOTALULUMUSK-MTQWCTHYSA-N

Physiochemical Descriptor:

Formula: C20 H25 N3 O4

Molecular weight: 371.430

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(quinolin-3-ylmethyl)amino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (non-preferred name)
OpenEye OEToolkits	2.0.6	(1~{S},2~{S},3~{S},4~{R},5~{R})-4-morpholin-4-yl-2-(quinolin-3-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O5CCN(C3C4OCC(C(NCc1cc2c(nc1)cccc2)C3O)O4)CC5
InChI	InChI	1.03	InChI=1S/C20H25N3O4/c24-19-17(22-11-13-9-14-3-1-2-4-15(14)21-10-13)16-12-26-20(27-16)18(19)23-5-7-25-8-6-23/h1-4,9-10,16-20,22,24H,5-8,11-12H2/t16-,17-,18-,19+,20-/m1/s1
InChIKey	InChI	1.03	BOMGHVJKULNWEW-LTFPLMDUSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1[C@H](NCc2cnc3ccccc3c2)[C@H]4CO[C@H](O4)[C@@H]1N5CCOCC5
SMILES	CACTVS	3.385	O[CH]1[CH](NCc2cnc3ccccc3c2)[CH]4CO[CH](O4)[CH]1N5CCOCC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc(cn2)CN[C@@H]3[C@H]4CO[C@H](O4)[C@@H]([C@H]3O)N5CCOCC5
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)cc(cn2)CNC3C4COC(O4)C(C3O)N5CCOCC5

Chemical Database Mapping

Database	Reference ID
PubChem	25314850
ZINC	ZINC000012483987

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