1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol

C23H28N4O — CID 158695860

IUPAC1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CC(C)(O)C4)cc23)c1C
InChIInChI=1S/C23H28N4O/c1-14-7-6-8-19(15(14)2)16(3)24-22-21-11-18(27-12-23(5,28)13-27)9-10-20(21)17(4)25-26-22/h6-11,16,28H,12-13H2,1-5H3,(H,24,26)/t16-/m1/s1
InChIKeyNDSPLRGRSGTETA-MRXNPFEDSA-N
MW376.50 g/mol
LogP4.30
Rot. Bonds4

About 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol

1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol (PubChem CID 158695860) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
PubChem CID158695860
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CC(C)(O)C4)cc23)c1C
InChIInChI=1S/C23H28N4O/c1-14-7-6-8-19(15(14)2)16(3)24-22-21-11-18(27-12-23(5,28)13-27)9-10-20(21)17(4)25-26-22/h6-11,16,28H,12-13H2,1-5H3,(H,24,26)/t16-/m1/s1
InChIKeyNDSPLRGRSGTETA-MRXNPFEDSA-N
XLogP4.30
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1R)-1-[[7-(3-hydroxy-3-methylazetidin-1-yl)-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156527559
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methyl-7-(trifluoromethyl)phthalazin-6-yl]-3-methylazetidin-3-ol
CID 157369848
3-[(1R)-1-[[7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile
CID 156526909
7-[3-(dimethylamino)-3-methylazetidin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 156526686
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 157357355
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
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
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-(6-methyl-2-azaspiro[3.3]heptan-2-yl)pyrido[3,4-d]pyridazin-1-amine
CID 167607198
3-[(1R)-1-[[7-[3-(dimethylamino)azetidin-1-yl]-4-methylphthalazin-1-yl]amino]ethyl]-2-methylbenzonitrile;hydrochloride
CID 168845629
1-[5-[[(1R)-1-(3,3-difluoro-2H-1-benzofuran-7-yl)ethyl]amino]-8-methylpyrido[2,3-d]pyridazin-3-yl]-3-methylazetidin-3-ol
CID 170110748
7-[(3R)-3,4-dimethylpiperazin-1-yl]-4-methyl-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine
CID 174088556

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol (CID 158695860) is 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol is Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(N4CC(C)(O)C4)cc23)c1C.
What is the InChIKey of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol?
The InChIKey is NDSPLRGRSGTETA-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N4O/c1-14-7-6-8-19(15(14)2)16(3)24-22-21-11-18(27-12-23(5,28)13-27)9-10-20(21)17(4)25-26-22/h6-11,16,28H,12-13H2,1-5H3,(H,24,26)/t16-/m1/s1.
What are the key properties of 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol?
1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol has a molecular weight of 376.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-(2,3-dimethylphenyl)ethyl]amino]-1-methylphthalazin-6-yl]-3-methylazetidin-3-ol is sourced from PubChem (CID 158695860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).