ISDA: 9O6Y

A1B91

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B91

IUPAC Name: 7-nitro-N-[2-(2-{[(3P)-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-7-yl]oxy}ethoxy)ethyl]-2,1,3-benzoxadiazol-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(NCCOCCOc2ccc3cc(-n4ccc5ccncc54)ncc3c2)c2nonc2c1

InChI: InChI=1S/C26H22N6O3/c1-2-22(26-23(3-1)30-35-31-26)28-9-11-33-12-13-34-21-5-4-19-15-25(29-16-20(19)14-21)32-10-7-18-6-8-27-17-24(18)32/h1-8,10,14-17,28H,9,11-13H2

InChI Key: WGEMNEZEWPDBDI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H21 N7 O5

Molecular weight: 511.489

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 1

Rotatable Bonds: 10

Heavy Atoms: 38

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	7-nitro-N-[2-(2-{[(3P)-3-(1H-pyrrolo[2,3-c]pyridin-1-yl)isoquinolin-7-yl]oxy}ethoxy)ethyl]-2,1,3-benzoxadiazol-4-amine
OpenEye OEToolkits	3.1.0.0	4-nitro-~{N}-[2-[2-(3-pyrrolo[2,3-c]pyridin-1-ylisoquinolin-7-yl)oxyethoxy]ethyl]-2,1,3-benzoxadiazol-7-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1ccc(NCCOCCOc2cc3cnc(cc3cc2)n2ccc3ccncc32)c2nonc12
InChI	InChI	1.06	InChI=1S/C26H21N7O5/c34-33(35)22-4-3-21(25-26(22)31-38-30-25)28-8-10-36-11-12-37-20-2-1-18-14-24(29-15-19(18)13-20)32-9-6-17-5-7-27-16-23(17)32/h1-7,9,13-16,28H,8,10-12H2
InChIKey	InChI	1.06	KMCVVSQCRQPMQB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[O-][N+](=O)c1ccc(NCCOCCOc2ccc3cc(ncc3c2)n4ccc5ccncc45)c6nonc16
SMILES	CACTVS	3.385	[O-][N+](=O)c1ccc(NCCOCCOc2ccc3cc(ncc3c2)n4ccc5ccncc45)c6nonc16
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(cc2c1cc(nc2)n3ccc4c3cncc4)OCCOCCNc5ccc(c6c5non6)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc2c1cc(nc2)n3ccc4c3cncc4)OCCOCCNc5ccc(c6c5non6)[N+](=O)[O-]

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