ISDA: 9V89

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W1H

IUPAC Name: N-[5-(acridin-9-ylamino)pentyl]quinoxaline-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCCCNc1c2ccccc2nc2ccccc12)c1cnc2ccccc2n1

InChI: InChI=1S/C27H25N5O/c33-27(25-18-30-23-14-6-7-15-24(23)32-25)29-17-9-1-8-16-28-26-19-10-2-4-12-21(19)31-22-13-5-3-11-20(22)26/h2-7,10-15,18H,1,8-9,16-17H2,(H,28,31)(H,29,33)

InChI Key: FBSJAYALQSBKDK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H25 N5 O

Molecular weight: 435.520

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[5-(acridin-9-ylamino)pentyl]quinoxaline-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H25N5O/c33-27(25-18-30-23-14-6-7-15-24(23)32-25)29-17-9-1-8-16-28-26-19-10-2-4-12-21(19)31-22-13-5-3-11-20(22)26/h2-7,10-15,18H,1,8-9,16-17H2,(H,28,31)(H,29,33)
InChIKey	InChI	1.06	FBSJAYALQSBKDK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C(NCCCCCNc1c2ccccc2nc3ccccc13)c4cnc5ccccc5n4
SMILES	CACTVS	3.385	O=C(NCCCCCNc1c2ccccc2nc3ccccc13)c4cnc5ccccc5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c3ccccc3n2)NCCCCCNC(=O)c4cnc5ccccc5n4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)c(c3ccccc3n2)NCCCCCNC(=O)c4cnc5ccccc5n4

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