ISDA: 8ARW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: NQ9

IUPAC Name: N-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N1CCCCC1)C1(Oc2ccccc2)CCCCC1

InChI: InChI=1S/C18H25NO2/c20-17(19-14-8-3-9-15-19)18(12-6-2-7-13-18)21-16-10-4-1-5-11-16/h1,4-5,10-11H,2-3,6-9,12-15H2

InChI Key: SLKKCVOQWJVNKV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H29 Cl2 N3 O3

Molecular weight: 442.379

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[[1-[4-azanyl-1-(4-chloranylphenoxy)cyclohexyl]carbonylpiperidin-4-yl]methyl]-2-chloranyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H29Cl2N3O3/c22-13-19(27)25-14-15-7-11-26(12-8-15)20(28)21(9-5-17(24)6-10-21)29-18-3-1-16(23)2-4-18/h1-4,15,17H,5-14,24H2,(H,25,27)/t17-,21+
InChIKey	InChI	1.06	KWPFQQCLIJGRNM-UEDWGHLCSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[C@@H](CC3)CNC(=O)CCl
SMILES	CACTVS	3.385	N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)N3CC[CH](CC3)CNC(=O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1OC2(CCC(CC2)N)C(=O)N3CCC(CC3)CNC(=O)CCl)Cl