ISDA: 9YSO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C0D

IUPAC Name: (6-methoxypyridin-3-yl)[(3S)-3-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl]methanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccnc1)N1CCC[C@H](n2cc(-c3ncno3)nn2)C1

InChI: InChI=1S/C15H15N7O2/c23-15(11-3-1-5-16-7-11)21-6-2-4-12(8-21)22-9-13(19-20-22)14-17-10-18-24-14/h1,3,5,7,9-10,12H,2,4,6,8H2/t12-/m0/s1

InChI Key: XAJLFYCYRLBWMX-LBPRGKRZSA-N

Physiochemical Descriptor:

Formula: C19 H23 N7 O3

Molecular weight: 397.431

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 8

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(6-methoxypyridin-3-yl)[(3S)-3-{4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl]methanone
OpenEye OEToolkits	3.1.0.0	(6-methoxypyridin-3-yl)-[(3~{S})-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,2,3-triazol-1-yl]piperidin-1-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)c1nc(on1)c1nnn(c1)C1CCCN(C1)C(=O)c1ccc(OC)nc1
InChI	InChI	1.06	InChI=1S/C19H23N7O3/c1-12(2)17-21-18(29-23-17)15-11-26(24-22-15)14-5-4-8-25(10-14)19(27)13-6-7-16(28-3)20-9-13/h6-7,9,11-12,14H,4-5,8,10H2,1-3H3/t14-/m0/s1
InChIKey	InChI	1.06	KPAZDTKWFVGQJH-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cn1)C(=O)N2CCC[C@@H](C2)n3cc(nn3)c4onc(n4)C(C)C
SMILES	CACTVS	3.385	COc1ccc(cn1)C(=O)N2CCC[CH](C2)n3cc(nn3)c4onc(n4)C(C)C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(C)c1nc(on1)c2cn(nn2)[C@H]3CCCN(C3)C(=O)c4ccc(nc4)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CC(C)c1nc(on1)c2cn(nn2)C3CCCN(C3)C(=O)c4ccc(nc4)OC