ISDA: 8FBQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XOQ

IUPAC Name: 1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2ncccc2OCCc2cn[nH]c2)cc(N2CCNCC2)c1

InChI: InChI=1S/C20H23N5O/c1-3-17(13-18(4-1)25-10-8-21-9-11-25)20-19(5-2-7-22-20)26-12-6-16-14-23-24-15-16/h1-5,7,13-15,21H,6,8-12H2,(H,23,24)

InChI Key: ONYZONAVMJZVAG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H29 N5 O

Molecular weight: 391.509

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-[(3M)-3-{3-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]pyridin-2-yl}phenyl]piperazine
OpenEye OEToolkits	2.0.7	1-[3-[3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]pyridin-2-yl]phenyl]piperazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1nn(C)c(C)c1CCOc1cccnc1c1cccc(c1)N1CCNCC1
InChI	InChI	1.06	InChI=1S/C23H29N5O/c1-17-21(18(2)27(3)26-17)9-15-29-22-8-5-10-25-23(22)19-6-4-7-20(16-19)28-13-11-24-12-14-28/h4-8,10,16,24H,9,11-15H2,1-3H3
InChIKey	InChI	1.06	HIQVQPNQADMTSU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C
SMILES	CACTVS	3.385	Cn1nc(C)c(CCOc2cccnc2c3cccc(c3)N4CCNCC4)c1C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CCOc2cccnc2c3cccc(c3)N4CCNCC4

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5574517
PubChem	168665406