ISDA: 1QZR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CDX

IUPAC Name: (S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BIS-2,6-PIPERAZINEDIONE

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CN(CCN2CC(=O)NC(=O)C2)CC(=O)N1

InChI: InChI=1S/C10H14N4O4/c15-7-3-13(4-8(16)11-7)1-2-14-5-9(17)12-10(18)6-14/h1-6H2,(H,11,15,16)(H,12,17,18)

InChI Key: GBLIGNUYGOFIKS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H16 N4 O4

Molecular weight: 268.269

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	10.04	4,4'-(2R)-propane-1,2-diyldipiperazine-2,6-dione
OpenEye OEToolkits	1.5.0	4-[(2R)-2-(3,5-dioxopiperazin-1-yl)propyl]piperazine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2NC(=O)CN(CC(N1CC(=O)NC(=O)C1)C)C2
SMILES_CANONICAL	CACTVS	3.341	C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
SMILES	CACTVS	3.341	C[CH](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	C[C@H](CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
SMILES	OpenEye OEToolkits	1.5.0	CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2
InChI	InChI	1.03	InChI=1S/C11H16N4O4/c1-7(15-5-10(18)13-11(19)6-15)2-14-3-8(16)12-9(17)4-14/h7H,2-6H2,1H3,(H,12,16,17)(H,13,18,19)/t7-/m1/s1
InChIKey	InChI	1.03	BMKDZUISNHGIBY-SSDOTTSWSA-N

Chemical Database Mapping