N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine

C25H32N4O — CID 159860680

IUPACN-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(OC[C@H]4CCCN4C)cc23)c1C
InChIInChI=1S/C25H32N4O/c1-16-8-6-10-22(17(16)2)18(3)26-25-24-14-21(11-12-23(24)19(4)27-28-25)30-15-20-9-7-13-29(20)5/h6,8,10-12,14,18,20H,7,9,13,15H2,1-5H3,(H,26,28)/t18-,20-/m1/s1
InChIKeyHLOXUYRHCAYBQM-UYAOXDASSA-N
MW404.56 g/mol
LogP5.20
Rot. Bonds6

About N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine

N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine (PubChem CID 159860680) has the molecular formula C25H32N4O and a molecular weight of 404.56 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine
PubChem CID159860680
Molecular FormulaC25H32N4O
Molecular Weight404.56 g/mol
Exact Mass404.26
IUPAC NameN-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3ccc(OC[C@H]4CCCN4C)cc23)c1C
InChIInChI=1S/C25H32N4O/c1-16-8-6-10-22(17(16)2)18(3)26-25-24-14-21(11-12-23(24)19(4)27-28-25)30-15-20-9-7-13-29(20)5/h6,8,10-12,14,18,20H,7,9,13,15H2,1-5H3,(H,26,28)/t18-,20-/m1/s1
InChIKeyHLOXUYRHCAYBQM-UYAOXDASSA-N
XLogP5.20
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-N-[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]phthalazin-1-amine;hydrochloride
CID 168845623
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-[(3S)-oxolan-3-yl]oxyphthalazin-1-yl]amino]ethyl]benzonitrile
CID 156527581
7-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methylpyrido[3,4-d]pyridazin-1-amine
CID 159702275
(2S)-2-[(4-methoxy-3-methylphenoxy)methyl]-1-methylpyrrolidine
CID 143189445
3-[(1-methylpiperidin-2-yl)methoxy]-N-[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]aniline
CID 20738719
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
2-methyl-5-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 54335638
3-methyl-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 107108942
N-[(1R)-1-[3-(difluoromethyl)-2-methylphenyl]ethyl]-4-methyl-7-piperazin-1-ylphthalazin-1-amine
CID 156527282
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
[3-[(1-methylpiperidin-2-yl)methoxy]phenyl]methanamine
CID 102814695

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine?
The IUPAC name of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine (CID 159860680) is N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine.
What is the SMILES notation for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine?
The canonical SMILES for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3ccc(OC[C@H]4CCCN4C)cc23)c1C.
What is the InChIKey of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine?
The InChIKey is HLOXUYRHCAYBQM-UYAOXDASSA-N. The full InChI is InChI=1S/C25H32N4O/c1-16-8-6-10-22(17(16)2)18(3)26-25-24-14-21(11-12-23(24)19(4)27-28-25)30-15-20-9-7-13-29(20)5/h6,8,10-12,14,18,20H,7,9,13,15H2,1-5H3,(H,26,28)/t18-,20-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine?
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine has a molecular weight of 404.56 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phthalazin-1-amine is sourced from PubChem (CID 159860680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).