2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile

C23H24N4O2 — CID 156527581

IUPAC2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ccc(O[C@H]3CCOC3)cc12
InChIInChI=1S/C23H24N4O2/c1-14-17(12-24)5-4-6-20(14)15(2)25-23-22-11-18(29-19-9-10-28-13-19)7-8-21(22)16(3)26-27-23/h4-8,11,15,19H,9-10,13H2,1-3H3,(H,25,27)/t15-,19+/m1/s1
InChIKeyQCCRXWGCJCGFPL-BEFAXECRSA-N
MW388.47 g/mol
LogP4.46
Rot. Bonds5

About 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile

2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile (PubChem CID 156527581) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
PubChem CID156527581
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ccc(O[C@H]3CCOC3)cc12
InChIInChI=1S/C23H24N4O2/c1-14-17(12-24)5-4-6-20(14)15(2)25-23-22-11-18(29-19-9-10-28-13-19)7-8-21(22)16(3)26-27-23/h4-8,11,15,19H,9-10,13H2,1-3H3,(H,25,27)/t15-,19+/m1/s1
InChIKeyQCCRXWGCJCGFPL-BEFAXECRSA-N
XLogP4.46
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-amine;(3S)-oxolan-3-ol
CID 160568838
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
2-methyl-3-[(1R)-1-[[4-methyl-7-(6-oxa-2-azaspiro[3.4]octan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile;hydrochloride
CID 168845633
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
7-bromo-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-7-(oxetan-3-yloxy)phthalazin-1-amine;oxetan-3-ol
CID 159747371
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-8-oxa-2,5-diazaspiro[3.5]nonan-2-yl)phthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527555
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
3-[(1R)-1-[(6-cyclopropyl-1-methyl-7-oxopyrido[3,4-d]pyridazin-4-yl)amino]ethyl]-2-methylbenzonitrile
CID 170700179
2-methyl-3-[(1R)-1-[[4-methyl-7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 176638136
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
2-methyl-3-[(1R)-1-[[8-methyl-3-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)pyrido[2,3-d]pyridazin-5-yl]amino]ethyl]benzonitrile
CID 170112930

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile?
The IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile (CID 156527581) is 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ccc(O[C@H]3CCOC3)cc12.
What is the InChIKey of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile?
The InChIKey is QCCRXWGCJCGFPL-BEFAXECRSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14-17(12-24)5-4-6-20(14)15(2)25-23-22-11-18(29-19-9-10-28-13-19)7-8-21(22)16(3)26-27-23/h4-8,11,15,19H,9-10,13H2,1-3H3,(H,25,27)/t15-,19+/m1/s1.
What are the key properties of 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile?
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile has a molecular weight of 388.47 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 156527581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).