ISDA: 6ZN6

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QMT

IUPAC Name: 2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(O[C@@H]2CCCN(c3cnnc(-c4ccccc4)c3)C2)cc1

InChI: InChI=1S/C21H21N3O/c1-3-8-17(9-4-1)21-14-18(15-22-23-21)24-13-7-12-20(16-24)25-19-10-5-2-6-11-19/h1-6,8-11,14-15,20H,7,12-13,16H2/t20-/m1/s1

InChI Key: UJNKACWSHAGTCX-HXUWFJFHSA-N

Physiochemical Descriptor:

Formula: C21 H22 N4 O2

Molecular weight: 362.425

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[6-azanyl-5-[(3~{R})-3-phenoxypiperidin-1-yl]pyridazin-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H22N4O2/c22-21-19(13-18(23-24-21)17-10-4-5-11-20(17)26)25-12-6-9-16(14-25)27-15-7-2-1-3-8-15/h1-5,7-8,10-11,13,16,26H,6,9,12,14H2,(H2,22,24)/t16-/m1/s1
InChIKey	InChI	1.03	JOLHNCATQIAQLA-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nnc(cc1N2CCC[C@H](C2)Oc3ccccc3)c4ccccc4O
SMILES	CACTVS	3.385	Nc1nnc(cc1N2CCC[CH](C2)Oc3ccccc3)c4ccccc4O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)O[C@@H]2CCCN(C2)c3cc(nnc3N)c4ccccc4O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)OC2CCCN(C2)c3cc(nnc3N)c4ccccc4O

Chemical Database Mapping

Database	Reference ID
PubChem	154573640

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