ISDA: 9YSN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0E

IUPAC Name: 2-{[7-(4-cyclohexylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(N2CCN(C3CCCCC3)CC2)c2nonc2c1

InChI: InChI=1S/C16H22N4O/c1-2-5-13(6-3-1)19-9-11-20(12-10-19)15-8-4-7-14-16(15)18-21-17-14/h4,7-8,13H,1-3,5-6,9-12H2

InChI Key: RKFHNOCDQGFVCC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H26 N6 O4

Molecular weight: 390.437

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-{[7-(4-cyclohexylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino}ethan-1-ol
OpenEye OEToolkits	3.1.0.0	2-[[7-(4-cyclohexylpiperazin-1-yl)-4-nitro-2,1,3-benzoxadiazol-5-yl]amino]ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1c(cc(c2nonc12)N1CCN(CC1)C1CCCCC1)NCCO
InChI	InChI	1.06	InChI=1S/C18H26N6O4/c25-11-6-19-14-12-15(16-17(21-28-20-16)18(14)24(26)27)23-9-7-22(8-10-23)13-4-2-1-3-5-13/h12-13,19,25H,1-11H2
InChIKey	InChI	1.06	GKBWCYYRSPBQQM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCNc1cc(N2CCN(CC2)C3CCCCC3)c4nonc4c1[N+]([O-])=O
SMILES	CACTVS	3.385	OCCNc1cc(N2CCN(CC2)C3CCCCC3)c4nonc4c1[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c(c(c2c(c1N3CCN(CC3)C4CCCCC4)non2)[N+](=O)[O-])NCCO
SMILES	OpenEye OEToolkits	3.1.0.0	c1c(c(c2c(c1N3CCN(CC3)C4CCCCC4)non2)[N+](=O)[O-])NCCO

Chemical Database Mapping

Database	Reference ID
PubChem	23962076
ZINC	ZINC000004668316