ISDA: 37EF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DM6

IUPAC Name: 3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-4-yl]-2,4-dimethoxypyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cncc(C2CCN(c3cn[nH]c3)CC2)c1

InChI: InChI=1S/C13H16N4/c1-2-12(8-14-5-1)11-3-6-17(7-4-11)13-9-15-16-10-13/h1-2,5,8-11H,3-4,6-7H2,(H,15,16)

InChI Key: BIOCVLHJFOBOPV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H24 N4 O2

Molecular weight: 316.398

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-[1-(3,5-dimethyl-1H-pyrazol-4-yl)piperidin-4-yl]-2,4-dimethoxypyridine
OpenEye OEToolkits	3.1.0.0	3-[1-(3,5-dimethyl-1~{H}-pyrazol-4-yl)piperidin-4-yl]-2,4-dimethoxy-pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1n[NH]c(C)c1N1CCC(CC1)c1c(OC)ccnc1OC
InChI	InChI	1.06	InChI=1S/C17H24N4O2/c1-11-16(12(2)20-19-11)21-9-6-13(7-10-21)15-14(22-3)5-8-18-17(15)23-4/h5,8,13H,6-7,9-10H2,1-4H3,(H,19,20)
InChIKey	InChI	1.06	ADRRLVQEGPYDSR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccnc(OC)c1C2CCN(CC2)c3c(C)[nH]nc3C
SMILES	CACTVS	3.385	COc1ccnc(OC)c1C2CCN(CC2)c3c(C)[nH]nc3C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)N2CCC(CC2)c3c(ccnc3OC)OC
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c(c(n[nH]1)C)N2CCC(CC2)c3c(ccnc3OC)OC