ISDA: 6NM4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: KS7

IUPAC Name: 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2noc(N3CCNC4(CCN(c5ccncc5)CC4)C3)n2)cc1

InChI: InChI=1S/C21H24N6O/c1-2-4-17(5-3-1)19-24-20(28-25-19)27-15-12-23-21(16-27)8-13-26(14-9-21)18-6-10-22-11-7-18/h1-7,10-11,23H,8-9,12-16H2

InChI Key: UJTHJLXNXVGCDJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H32 N6 O3

Molecular weight: 464.560

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 9

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane
OpenEye OEToolkits	2.0.6	3-(3,5-dimethoxyphenyl)-5-[1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COc1cc(cc(c1)OC)c5noc(N2CCN(C4(C2)CCN(c3cc(ncc3)C)CC4)C)n5
InChI	InChI	1.03	InChI=1S/C25H32N6O3/c1-18-13-20(5-8-26-18)30-9-6-25(7-10-30)17-31(12-11-29(25)2)24-27-23(28-34-24)19-14-21(32-3)16-22(15-19)33-4/h5,8,13-16H,6-7,9-12,17H2,1-4H3
InChIKey	InChI	1.03	NZYTZRHHBAJPKN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3
SMILES	CACTVS	3.385	COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC

Chemical Database Mapping

Database	Reference ID
PubChem	137331596