ISDA: 9T7Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JUB

IUPAC Name: ~{tert}-butyl ~{N}-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N2CCN(CCC3CCCCC3)CC2)cc1

InChI: InChI=1S/C18H28N2/c1-3-7-17(8-4-1)11-12-19-13-15-20(16-14-19)18-9-5-2-6-10-18/h2,5-6,9-10,17H,1,3-4,7-8,11-16H2

InChI Key: KNQLNIUYXLZCGS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H35 Cl2 N3 O2

Molecular weight: 456.449

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{tert}-butyl ~{N}-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H35Cl2N3O2/c1-23(2,3)30-22(29)26-18-9-7-17(8-10-18)11-12-27-13-15-28(16-14-27)20-6-4-5-19(24)21(20)25/h4-6,17-18H,7-16H2,1-3H3,(H,26,29)/t17-,18-
InChIKey	InChI	1.06	LDQCWGIXZGDJNL-IYARVYRRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl