2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one

C28H26N4O3 — CID 69161235

IUPAC2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3C)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H26N4O3/c1-18-12-20(26-16-29-17-35-26)14-21(13-18)27-23-6-3-4-7-24(23)28(34)32(31-27)25-15-22(9-8-19(25)2)30-10-5-11-33/h3-4,6-9,12-17,30,33H,5,10-11H2,1-2H3
InChIKeyYERYSEMZIWNOTE-UHFFFAOYSA-N
MW466.54 g/mol
LogP5.12
Rot. Bonds7

About 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one

2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one (PubChem CID 69161235) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
PubChem CID69161235
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one
SMILESCc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3C)c(=O)c3ccccc23)c1
InChIInChI=1S/C28H26N4O3/c1-18-12-20(26-16-29-17-35-26)14-21(13-18)27-23-6-3-4-7-24(23)28(34)32(31-27)25-15-22(9-8-19(25)2)30-10-5-11-33/h3-4,6-9,12-17,30,33H,5,10-11H2,1-2H3
InChIKeyYERYSEMZIWNOTE-UHFFFAOYSA-N
XLogP5.12
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The IUPAC name of 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one (CID 69161235) is 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one.
What is the SMILES notation for 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The canonical SMILES for 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one is Cc1cc(-c2cnco2)cc(-c2nn(-c3cc(NCCCO)ccc3C)c(=O)c3ccccc23)c1.
What is the InChIKey of 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
The InChIKey is YERYSEMZIWNOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c1-18-12-20(26-16-29-17-35-26)14-21(13-18)27-23-6-3-4-7-24(23)28(34)32(31-27)25-15-22(9-8-19(25)2)30-10-5-11-33/h3-4,6-9,12-17,30,33H,5,10-11H2,1-2H3.
What are the key properties of 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one?
2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one has a molecular weight of 466.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-hydroxypropylamino)-2-methylphenyl]-4-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]phthalazin-1-one is sourced from PubChem (CID 69161235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).