ISDA: 8DYC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UC7

IUPAC Name: 2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2cccc3cccc1c23

InChI: InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)

InChI Key: XJHABGPPCLHLLV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H24 N2 O2

Molecular weight: 324.417

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-butyl-6-(butylamino)-1H-benzo[de]isoquinoline-1,3(2H)-dione
OpenEye OEToolkits	2.0.7	2-butyl-6-(butylamino)benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1c2ccc(NCCCC)c3cccc(C(=O)N1CCCC)c32
InChI	InChI	1.06	InChI=1S/C20H24N2O2/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
InChIKey	InChI	1.06	DXWHZJXKTHGHQF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23
SMILES	CACTVS	3.385	CCCCNc1ccc2C(=O)N(CCCC)C(=O)c3cccc1c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCNc1ccc2c3c1cccc3C(=O)N(C2=O)CCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCNc1ccc2c3c1cccc3C(=O)N(C2=O)CCCC

Chemical Database Mapping