1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine

C26H24N4O2 — CID 59240568

IUPAC1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine
SMILESO=[N+]([O-])c1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C26H24N4O2/c31-30(32)22-12-10-20(11-13-22)21-14-16-29(17-15-21)26-24-9-5-4-8-23(24)25(27-28-26)18-19-6-2-1-3-7-19/h1-13,21H,14-18H2
InChIKeyFGOYONFVVSCUEV-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.51
Rot. Bonds5

About 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine

1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine (PubChem CID 59240568) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine
PubChem CID59240568
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine
SMILESO=[N+]([O-])c1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1
InChIInChI=1S/C26H24N4O2/c31-30(32)22-12-10-20(11-13-22)21-14-16-29(17-15-21)26-24-9-5-4-8-23(24)25(27-28-26)18-19-6-2-1-3-7-19/h1-13,21H,14-18H2
InChIKeyFGOYONFVVSCUEV-UHFFFAOYSA-N
XLogP5.51
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine (CID 59240568) is 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine is O=[N+]([O-])c1ccc(C2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine?
The InChIKey is FGOYONFVVSCUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c31-30(32)22-12-10-20(11-13-22)21-14-16-29(17-15-21)26-24-9-5-4-8-23(24)25(27-28-26)18-19-6-2-1-3-7-19/h1-13,21H,14-18H2.
What are the key properties of 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine?
1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine has a molecular weight of 424.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-nitrophenyl)piperidin-1-yl]phthalazine is sourced from PubChem (CID 59240568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).