4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one

C27H28N4O — CID 59468068

IUPAC4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(NC2CC(Cc3ccccc3)NC(Cc3ccccc3)C2)c2ccccc12
InChIInChI=1S/C27H28N4O/c32-27-25-14-8-7-13-24(25)26(30-31-27)29-23-17-21(15-19-9-3-1-4-10-19)28-22(18-23)16-20-11-5-2-6-12-20/h1-14,21-23,28H,15-18H2,(H,29,30)(H,31,32)
InChIKeyLXWXJGJTXWGCKT-UHFFFAOYSA-N
MW424.55 g/mol
LogP4.31
Rot. Bonds6

About 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one

4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one (PubChem CID 59468068) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one
PubChem CID59468068
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(NC2CC(Cc3ccccc3)NC(Cc3ccccc3)C2)c2ccccc12
InChIInChI=1S/C27H28N4O/c32-27-25-14-8-7-13-24(25)26(30-31-27)29-23-17-21(15-19-9-3-1-4-10-19)28-22(18-23)16-20-11-5-2-6-12-20/h1-14,21-23,28H,15-18H2,(H,29,30)(H,31,32)
InChIKeyLXWXJGJTXWGCKT-UHFFFAOYSA-N
XLogP4.31
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one (CID 59468068) is 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one is O=c1[nH]nc(NC2CC(Cc3ccccc3)NC(Cc3ccccc3)C2)c2ccccc12.
What is the InChIKey of 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one?
The InChIKey is LXWXJGJTXWGCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c32-27-25-14-8-7-13-24(25)26(30-31-27)29-23-17-21(15-19-9-3-1-4-10-19)28-22(18-23)16-20-11-5-2-6-12-20/h1-14,21-23,28H,15-18H2,(H,29,30)(H,31,32).
What are the key properties of 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one?
4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one has a molecular weight of 424.55 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dibenzylpiperidin-4-yl)amino]-2H-phthalazin-1-one is sourced from PubChem (CID 59468068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).