ISDA: 5QBO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: D9V

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

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1coc(CN[C@H]2C[C@@H](N3CCCCC3)[C@@H]3OC[C@H]2O3)c1

InChI: InChI=1S/C16H24N2O3/c1-2-6-18(7-3-1)14-9-13(15-11-20-16(14)21-15)17-10-12-5-4-8-19-12/h4-5,8,13-17H,1-3,6-7,9-11H2/t13-,14+,15+,16+/m0/s1

InChI Key: GAOYRQPMPJNFQO-ZJIFWQFVSA-N

Physiochemical Descriptor:

Formula: C16 H24 N2 O4

Molecular weight: 308.373

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(1S,2S,3S,4R,5R)-2-[(furan-2-ylmethyl)amino]-4-(piperidin-1-yl)-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})-2-(furan-2-ylmethylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OC3C(NCc1occc1)C4COC(C3N2CCCCC2)O4
InChI	InChI	1.03	InChI=1S/C16H24N2O4/c19-15-13(17-9-11-5-4-8-20-11)12-10-21-16(22-12)14(15)18-6-2-1-3-7-18/h4-5,8,12-17,19H,1-3,6-7,9-10H2/t12-,13-,14-,15+,16-/m1/s1
InChIKey	InChI	1.03	UGNVVIUBNSMYSH-DGXTUMSLSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@H]1[C@H](NCc2occc2)[C@H]3CO[C@H](O3)[C@@H]1N4CCCCC4
SMILES	CACTVS	3.385	O[CH]1[CH](NCc2occc2)[CH]3CO[CH](O3)[CH]1N4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(oc1)CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)N4CCCCC4
SMILES	OpenEye OEToolkits	2.0.6	c1cc(oc1)CNC2C3COC(O3)C(C2O)N4CCCCC4

Chemical Database Mapping

Database	Reference ID
PubChem	25338191
ZINC	ZINC000012529615