2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one

C20H22N4O — CID 953983

IUPAC2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2cc(N3CCCCC3)ccc2N)c(=O)c2ccccc12
InChIInChI=1S/C20H22N4O/c1-14-16-7-3-4-8-17(16)20(25)24(22-14)19-13-15(9-10-18(19)21)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,21H2,1H3
InChIKeyUMQABOJVFLNDPJ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.27
Rot. Bonds2

About 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one

2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one (PubChem CID 953983) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one
PubChem CID953983
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one
SMILESCc1nn(-c2cc(N3CCCCC3)ccc2N)c(=O)c2ccccc12
InChIInChI=1S/C20H22N4O/c1-14-16-7-3-4-8-17(16)20(25)24(22-14)19-13-15(9-10-18(19)21)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,21H2,1H3
InChIKeyUMQABOJVFLNDPJ-UHFFFAOYSA-N
XLogP3.27
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one?
The IUPAC name of 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one (CID 953983) is 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one.
What is the SMILES notation for 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one?
The canonical SMILES for 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one is Cc1nn(-c2cc(N3CCCCC3)ccc2N)c(=O)c2ccccc12.
What is the InChIKey of 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one?
The InChIKey is UMQABOJVFLNDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-16-7-3-4-8-17(16)20(25)24(22-14)19-13-15(9-10-18(19)21)23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,21H2,1H3.
What are the key properties of 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one?
2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one has a molecular weight of 334.42 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-piperidin-1-ylphenyl)-4-methylphthalazin-1-one is sourced from PubChem (CID 953983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).