3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile

C23H30N6O — CID 129323874

IUPAC3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC[C@@H](n2ncc(N3CCN(C)CC3)cc2=O)C1
InChIInChI=1S/C23H30N6O/c1-18-12-19(14-24)5-6-20(18)16-27-7-3-4-21(17-27)29-23(30)13-22(15-25-29)28-10-8-26(2)9-11-28/h5-6,12-13,15,21H,3-4,7-11,16-17H2,1-2H3/t21-/m1/s1
InChIKeyGCGJWGDLHAFXQN-OAQYLSRUSA-N
MW406.53 g/mol
LogP2.01
Rot. Bonds4

About 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile

3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 129323874) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
PubChem CID129323874
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CN1CCC[C@@H](n2ncc(N3CCN(C)CC3)cc2=O)C1
InChIInChI=1S/C23H30N6O/c1-18-12-19(14-24)5-6-20(18)16-27-7-3-4-21(17-27)29-23(30)13-22(15-25-29)28-10-8-26(2)9-11-28/h5-6,12-13,15,21H,3-4,7-11,16-17H2,1-2H3/t21-/m1/s1
InChIKeyGCGJWGDLHAFXQN-OAQYLSRUSA-N
XLogP2.01
TPSA68.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128991314
2-[(3S)-1-(imidazo[1,2-a]pyridin-5-ylmethyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 129325061
2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324399
2-fluoro-5-[[(3S)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324400
2-[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]-5-(4-methylpiperazin-1-yl)pyridazin-3-one
CID 128987682
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
3-methyl-4-[[3-(methylamino)pyrrolidin-1-yl]methyl]benzonitrile
CID 114484948
5-(azetidin-1-yl)-2-[1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl]pyridazin-3-one
CID 128968445
3-fluoro-4-[[4-(1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]methyl]benzonitrile
CID 171995812
3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzonitrile
CID 114481273
ethyl 1-[(4-cyano-2-methylphenyl)methyl]piperidine-3-carboxylate
CID 114480965
5-(4-methylpiperazin-1-yl)-2-[1-(5-methylquinazolin-4-yl)piperidin-3-yl]pyridazin-3-one
CID 128990617

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile (CID 129323874) is 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile is Cc1cc(C#N)ccc1CN1CCC[C@@H](n2ncc(N3CCN(C)CC3)cc2=O)C1.
What is the InChIKey of 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is GCGJWGDLHAFXQN-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N6O/c1-18-12-19(14-24)5-6-20(18)16-27-7-3-4-21(17-27)29-23(30)13-22(15-25-29)28-10-8-26(2)9-11-28/h5-6,12-13,15,21H,3-4,7-11,16-17H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile?
3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 406.53 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(3R)-3-[4-(4-methylpiperazin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 129323874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).