4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one

C18H15N5O — CID 658953

IUPAC4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one
SMILESCc1nnc(NCc2n[nH]c(=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C18H15N5O/c1-11-12-6-2-4-8-14(12)17(22-20-11)19-10-16-13-7-3-5-9-15(13)18(24)23-21-16/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyUITHZAXYEXOODM-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.79
Rot. Bonds3

About 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one

4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one (PubChem CID 658953) has the molecular formula C18H15N5O and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one
PubChem CID658953
Molecular FormulaC18H15N5O
Molecular Weight317.35 g/mol
Exact Mass317.13
IUPAC Name4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one
SMILESCc1nnc(NCc2n[nH]c(=O)c3ccccc23)c2ccccc12
InChIInChI=1S/C18H15N5O/c1-11-12-6-2-4-8-14(12)17(22-20-11)19-10-16-13-7-3-5-9-15(13)18(24)23-21-16/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
InChIKeyUITHZAXYEXOODM-UHFFFAOYSA-N
XLogP2.79
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one (CID 658953) is 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one is Cc1nnc(NCc2n[nH]c(=O)c3ccccc23)c2ccccc12.
What is the InChIKey of 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
The InChIKey is UITHZAXYEXOODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O/c1-11-12-6-2-4-8-14(12)17(22-20-11)19-10-16-13-7-3-5-9-15(13)18(24)23-21-16/h2-9H,10H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one has a molecular weight of 317.35 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 658953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).