6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one

C21H21N3O2 — CID 138488335

IUPAC6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCOc1cccc(C2CCc3c(cnn(-c4ccccn4)c3=O)C2)c1C
InChIInChI=1S/C21H21N3O2/c1-14-17(6-5-7-19(14)26-2)15-9-10-18-16(12-15)13-23-24(21(18)25)20-8-3-4-11-22-20/h3-8,11,13,15H,9-10,12H2,1-2H3
InChIKeyWIICUVRGVRADPA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.22
Rot. Bonds3

About 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one

6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one (PubChem CID 138488335) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one
PubChem CID138488335
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one
SMILESCOc1cccc(C2CCc3c(cnn(-c4ccccn4)c3=O)C2)c1C
InChIInChI=1S/C21H21N3O2/c1-14-17(6-5-7-19(14)26-2)15-9-10-18-16(12-15)13-23-24(21(18)25)20-8-3-4-11-22-20/h3-8,11,13,15H,9-10,12H2,1-2H3
InChIKeyWIICUVRGVRADPA-UHFFFAOYSA-N
XLogP3.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
The IUPAC name of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one (CID 138488335) is 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one.
What is the SMILES notation for 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
The canonical SMILES for 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one is COc1cccc(C2CCc3c(cnn(-c4ccccn4)c3=O)C2)c1C.
What is the InChIKey of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
The InChIKey is WIICUVRGVRADPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-17(6-5-7-19(14)26-2)15-9-10-18-16(12-15)13-23-24(21(18)25)20-8-3-4-11-22-20/h3-8,11,13,15H,9-10,12H2,1-2H3.
What are the key properties of 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one?
6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one has a molecular weight of 347.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-2-methylphenyl)-2-pyridin-2-yl-5,6,7,8-tetrahydrophthalazin-1-one is sourced from PubChem (CID 138488335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).