2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one

C22H25N3O3 — CID 36526344

IUPAC2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(C[C@@H](O)CN3CCOCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O3/c1-16-6-8-17(9-7-16)21-19-4-2-3-5-20(19)22(27)25(23-21)15-18(26)14-24-10-12-28-13-11-24/h2-9,18,26H,10-15H2,1H3/t18-/m0/s1
InChIKeyBUKKCEUEGNORAY-SFHVURJKSA-N
MW379.46 g/mol
LogP2.07
Rot. Bonds5

About 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one

2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one (PubChem CID 36526344) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one.

Molecular Properties

Compound Name2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one
PubChem CID36526344
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one
SMILESCc1ccc(-c2nn(C[C@@H](O)CN3CCOCC3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H25N3O3/c1-16-6-8-17(9-7-16)21-19-4-2-3-5-20(19)22(27)25(23-21)15-18(26)14-24-10-12-28-13-11-24/h2-9,18,26H,10-15H2,1H3/t18-/m0/s1
InChIKeyBUKKCEUEGNORAY-SFHVURJKSA-N
XLogP2.07
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one?
The IUPAC name of 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one (CID 36526344) is 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one.
What is the SMILES notation for 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one?
The canonical SMILES for 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one is Cc1ccc(-c2nn(C[C@@H](O)CN3CCOCC3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one?
The InChIKey is BUKKCEUEGNORAY-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16-6-8-17(9-7-16)21-19-4-2-3-5-20(19)22(27)25(23-21)15-18(26)14-24-10-12-28-13-11-24/h2-9,18,26H,10-15H2,1H3/t18-/m0/s1.
What are the key properties of 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one?
2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one has a molecular weight of 379.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]-4-(4-methylphenyl)phthalazin-1-one is sourced from PubChem (CID 36526344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).