ISDA: 5QBM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D9M

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(CN[C@H]2C[C@@H](N3CCOCC3)[C@@H]3OC[C@H]2O3)ccn1

InChI: InChI=1S/C16H23N3O3/c1-3-17-4-2-12(1)10-18-13-9-14(16-21-11-15(13)22-16)19-5-7-20-8-6-19/h1-4,13-16,18H,5-11H2/t13-,14+,15+,16+/m0/s1

InChI Key: RRTIMNQOTSKFCA-ZJIFWQFVSA-N

Physiochemical Descriptor:

Formula: C16 H23 N3 O4

Molecular weight: 321.372

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-4-(morpholin-4-yl)-2-[(pyridin-4-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-(pyridin-4-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1CCN(CC1)C3C4OCC(C(NCc2ccncc2)C3O)O4
InChI	InChI	1.03	InChI=1S/C16H23N3O4/c20-15-13(18-9-11-1-3-17-4-2-11)12-10-22-16(23-12)14(15)19-5-7-21-8-6-19/h1-4,12-16,18,20H,5-10H2/t12-,13-,14-,15+,16-/m1/s1
InChIKey	InChI	1.03	RCXMXLJCXLGFHQ-DGXTUMSLSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1[C@H](NCc2ccncc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCOCC4
SMILES	CACTVS	3.385	O[CH]1[CH](NCc2ccncc2)[CH]3CO[CH](O3)[CH]1N4CCOCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cnccc1CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCOCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cnccc1CNC2C3COC(O3)C(C2O)N4CCOCC4

Chemical Database Mapping

Database	Reference ID
PubChem	25314884
ZINC	ZINC000012484038