ISDA: 9S89

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JMJ

IUPAC Name: ~{N}-[2-[2-(cyclohexylmethoxy)-3-methyl-4,6-bis(oxidanyl)phenyl]carbonyl-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)butanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1OCC1CCCCC1)N1Cc2ccccc2C1

InChI: InChI=1S/C22H25NO2/c24-22(23-14-18-10-4-5-11-19(18)15-23)20-12-6-7-13-21(20)25-16-17-8-2-1-3-9-17/h4-7,10-13,17H,1-3,8-9,14-16H2

InChI Key: ITYOAAUQKYSCSO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H39 N3 O5

Molecular weight: 509.637

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 14

Heavy Atoms: 37

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[2-[2-(cyclohexylmethoxy)-3-methyl-4,6-bis(oxidanyl)phenyl]carbonyl-1,3-dihydroisoindol-4-yl]-4-(dimethylamino)butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H39N3O5/c1-19-24(33)15-25(34)27(28(19)37-18-20-9-5-4-6-10-20)29(36)32-16-21-11-7-12-23(22(21)17-32)30-26(35)13-8-14-31(2)3/h7,11-12,15,20,33-34H,4-6,8-10,13-14,16-18H2,1-3H3,(H,30,35)
InChIKey	InChI	1.06	TWCKDBBYCLWELT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCCC(=O)Nc1cccc2CN(Cc12)C(=O)c3c(O)cc(O)c(C)c3OCC4CCCCC4
SMILES	CACTVS	3.385	CN(C)CCCC(=O)Nc1cccc2CN(Cc12)C(=O)c3c(O)cc(O)c(C)c3OCC4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(c(c1OCC2CCCCC2)C(=O)N3Cc4cccc(c4C3)NC(=O)CCCN(C)C)O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(c(c1OCC2CCCCC2)C(=O)N3Cc4cccc(c4C3)NC(=O)CCCN(C)C)O)O