Structural Complex
Chemical ID: XAU
IUPAC Name: N-[4-(acridin-9-ylamino)butyl]quinoxaline-2-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCCCNc1c2ccccc2nc2ccccc12)c1cnc2ccccc2n1
InChI: InChI=1S/C26H23N5O/c32-26(24-17-29-22-13-5-6-14-23(22)31-24)28-16-8-7-15-27-25-18-9-1-3-11-20(18)30-21-12-4-2-10-19(21)25/h1-6,9-14,17H,7-8,15-16H2,(H,27,30)(H,28,32)
InChI Key: OHXUFODDMSYOAE-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C26 H23 N5 O
Molecular weight: 421.494
Hydrogen Bond Acceptor: 5
Hydrogen Bond Donor: 2
Rotatable Bonds: 7
Heavy Atoms: 32
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 ~{N}-[4-(acridin-9-ylamino)butyl]quinoxaline-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C26H23N5O/c32-26(24-17-29-22-13-5-6-14-23(22)31-24)28-16-8-7-15-27-25-18-9-1-3-11-20(18)30-21-12-4-2-10-19(21)25/h1-6,9-14,17H,7-8,15-16H2,(H,27,30)(H,28,32)
InChIKey InChI 1.06 OHXUFODDMSYOAE-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(NCCCCNc1c2ccccc2nc3ccccc13)c4cnc5ccccc5n4
SMILES CACTVS 3.385 O=C(NCCCCNc1c2ccccc2nc3ccccc13)c4cnc5ccccc5n4
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c3ccccc3n2)NCCCCNC(=O)c4cnc5ccccc5n4
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)c(c3ccccc3n2)NCCCCNC(=O)c4cnc5ccccc5n4
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