ISDA: 5Y2Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8L3

IUPAC Name: 3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CC2(COc3cccnc3)CCNCC2)cc1

InChI: InChI=1S/C18H22N2O/c1-2-5-16(6-3-1)13-18(8-11-19-12-9-18)15-21-17-7-4-10-20-14-17/h1-7,10,14,19H,8-9,11-13,15H2

InChI Key: VHWDNEOFCRHTOE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H20 Cl2 N2 O

Molecular weight: 351.270

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	3-[[4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H20Cl2N2O/c19-16-4-3-14(10-17(16)20)11-18(5-8-21-9-6-18)13-23-15-2-1-7-22-12-15/h1-4,7,10,12,21H,5-6,8-9,11,13H2
InChIKey	InChI	1.03	DFIMBYYXCVFOEJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
SMILES	CACTVS	3.385	Clc1ccc(CC2(CCNCC2)COc3cccnc3)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cnc1)OCC2(CCNCC2)Cc3ccc(c(c3)Cl)Cl

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL4559828
PubChem	134693742