methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate

C22H17N3O3 — CID 10451852

IUPACmethyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccnc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H17N3O3/c1-28-22(27)16-10-8-15(9-11-16)14-25-21(26)19-7-3-2-6-18(19)20(24-25)17-5-4-12-23-13-17/h2-13H,14H2,1H3
InChIKeyGLTJTAPNBROZAT-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.29
Rot. Bonds4

About methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate

methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate (PubChem CID 10451852) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate
PubChem CID10451852
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Namemethyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2nc(-c3cccnc3)c3ccccc3c2=O)cc1
InChIInChI=1S/C22H17N3O3/c1-28-22(27)16-10-8-15(9-11-16)14-25-21(26)19-7-3-2-6-18(19)20(24-25)17-5-4-12-23-13-17/h2-13H,14H2,1H3
InChIKeyGLTJTAPNBROZAT-UHFFFAOYSA-N
XLogP3.29
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate (CID 10451852) is methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate is COC(=O)c1ccc(Cn2nc(-c3cccnc3)c3ccccc3c2=O)cc1.
What is the InChIKey of methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate?
The InChIKey is GLTJTAPNBROZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O3/c1-28-22(27)16-10-8-15(9-11-16)14-25-21(26)19-7-3-2-6-18(19)20(24-25)17-5-4-12-23-13-17/h2-13H,14H2,1H3.
What are the key properties of methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate?
methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate has a molecular weight of 371.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-oxo-4-pyridin-3-ylphthalazin-2-yl)methyl]benzoate is sourced from PubChem (CID 10451852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).