ISDA: 7UE3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: ND6

IUPAC Name: 6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)N1CCN(c2cccnn2)CC1

InChI: InChI=1S/C16H18N4O/c21-16(13-14-5-2-1-3-6-14)20-11-9-19(10-12-20)15-7-4-8-17-18-15/h1-8H,9-13H2

InChI Key: WAOZUEGSFTYHQE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H23 N5 O2

Molecular weight: 365.429

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-[4-({4-[(2R)-1-hydroxypropan-2-yl]phenyl}acetyl)piperazin-1-yl]pyridazine-3-carbonitrile
OpenEye OEToolkits	2.0.7	6-[4-[2-[4-[(2~{R})-1-oxidanylpropan-2-yl]phenyl]ethanoyl]piperazin-1-yl]pyridazine-3-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Cc1ccc(cc1)C(C)CO)N1CCN(CC1)c1ccc(C#N)nn1
InChI	InChI	1.03	InChI=1S/C20H23N5O2/c1-15(14-26)17-4-2-16(3-5-17)12-20(27)25-10-8-24(9-11-25)19-7-6-18(13-21)22-23-19/h2-7,15,26H,8-12,14H2,1H3/t15-/m0/s1
InChIKey	InChI	1.03	YTRLPBJDLDKLMQ-HNNXBMFYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
SMILES	CACTVS	3.385	C[CH](CO)c1ccc(CC(=O)N2CCN(CC2)c3ccc(nn3)C#N)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H](CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC(CO)c1ccc(cc1)CC(=O)N2CCN(CC2)c3ccc(nn3)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	167530302