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

C26H30N6O — CID 156527555

IUPAC2-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
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ccc(N3CC4(COCCN4C)C3)cc12
InChIInChI=1S/C26H30N6O/c1-17-20(13-27)6-5-7-22(17)18(2)28-25-24-12-21(8-9-23(24)19(3)29-30-25)32-14-26(15-32)16-33-11-10-31(26)4/h5-9,12,18H,10-11,14-16H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyHJIMXNMWKAXQNH-GOSISDBHSA-N
MW442.57 g/mol
LogP3.81
Rot. Bonds4

About 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

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 (PubChem CID 156527555) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID156527555
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name2-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
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ccc(N3CC4(COCCN4C)C3)cc12
InChIInChI=1S/C26H30N6O/c1-17-20(13-27)6-5-7-22(17)18(2)28-25-24-12-21(8-9-23(24)19(3)29-30-25)32-14-26(15-32)16-33-11-10-31(26)4/h5-9,12,18H,10-11,14-16H2,1-4H3,(H,28,30)/t18-/m1/s1
InChIKeyHJIMXNMWKAXQNH-GOSISDBHSA-N
XLogP3.81
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
1-[[(1R)-1-(3-cyano-2-methylphenyl)ethyl]amino]-4-methyl-7-morpholin-4-ylphthalazine-6-carbonitrile
CID 166548613
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
2-methyl-3-[(1R)-1-[[4-methyl-7-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
CID 156527564
2-methyl-3-[(1R)-1-[(8-methyl-3-morpholin-4-ylpyrido[2,3-d]pyridazin-5-yl)amino]ethyl]benzonitrile
CID 168954211
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
CID 158695860
3-[(S)-amino-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]phthalazin-1-yl]amino]methyl]-2-methylbenzonitrile
CID 156526631
2-methyl-3-[(1R)-1-[[4-methyl-7-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
3-[(1R)-1-[[7-(azetidin-1-yl)-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 176638304
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2ccc(N3CC4(COCCN4C)C3)cc12.
What is the InChIKey of 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?
The InChIKey is HJIMXNMWKAXQNH-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N6O/c1-17-20(13-27)6-5-7-22(17)18(2)28-25-24-12-21(8-9-23(24)19(3)29-30-25)32-14-26(15-32)16-33-11-10-31(26)4/h5-9,12,18H,10-11,14-16H2,1-4H3,(H,28,30)/t18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.57 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156527555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).