ISDA: 5SAH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ZQJ

IUPAC Name: 2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc2c(n[nH]1)CCNC2

InChI: InChI=1S/C7H9N3O/c11-7-3-5-4-8-2-1-6(5)9-10-7/h3,8H,1-2,4H2,(H,10,11)

InChI Key: IIIDPTXDTHOYRK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H11 N3 O

Molecular weight: 165.192

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3(2H)-one
OpenEye OEToolkits	2.0.7	2-methyl-5,6,7,8-tetrahydropyrido[4,3-c]pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=C2CNCCC2=NN1C
InChI	InChI	1.03	InChI=1S/C8H11N3O/c1-11-8(12)4-6-5-9-3-2-7(6)10-11/h4,9H,2-3,5H2,1H3
InChIKey	InChI	1.03	VQKHNWPVBIRRNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=C2CCNCC2=CC1=O
SMILES	CACTVS	3.385	CN1N=C2CCNCC2=CC1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1C(=O)C=C2CNCCC2=N1
SMILES	OpenEye OEToolkits	2.0.7	CN1C(=O)C=C2CNCCC2=N1

Chemical Database Mapping

Database	Reference ID
PubChem	63253327
ZINC	ZINC000063169781