ISDA: 11OY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C99

IUPAC Name: (3P)-6-(4-methylpiperazin-1-yl)-3-(naphthalen-1-yl)-4-(pyridin-4-yl)pyridazine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(-c3nnc(N4CCNCC4)cc3-c3ccncc3)cccc2c1

InChI: InChI=1S/C23H21N5/c1-2-6-19-17(4-1)5-3-7-20(19)23-21(18-8-10-24-11-9-18)16-22(26-27-23)28-14-12-25-13-15-28/h1-11,16,25H,12-15H2

InChI Key: URCMNJCCELCWBY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H23 N5

Molecular weight: 381.473

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P)-6-(4-methylpiperazin-1-yl)-3-(naphthalen-1-yl)-4-(pyridin-4-yl)pyridazine
OpenEye OEToolkits	3.1.0.0	6-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-4-pyridin-4-yl-pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1nnc(c2cccc3ccccc32)c(c1)c1ccncc1
InChI	InChI	1.06	InChI=1S/C24H23N5/c1-28-13-15-29(16-14-28)23-17-22(19-9-11-25-12-10-19)24(27-26-23)21-8-4-6-18-5-2-3-7-20(18)21/h2-12,17H,13-16H2,1H3
InChIKey	InChI	1.06	OJCPCXKOSKVREV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4cccc5ccccc45
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(c(nn2)c3cccc4c3cccc4)c5ccncc5
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(c(nn2)c3cccc4c3cccc4)c5ccncc5

Chemical Database Mapping

Database	Reference ID
PubChem	121317243
SureChEMBL	SCHEMBL17728127