4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine

C23H25N5O3 — CID 3790455

IUPAC4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nnc(N3CCCCC3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C23H25N5O3/c29-28(30)21-16-17(8-9-20(21)26-12-14-31-15-13-26)22-18-6-2-3-7-19(18)23(25-24-22)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2
InChIKeyZEZPPTNPUSUTKX-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.03
Rot. Bonds4

About 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine

4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine (PubChem CID 3790455) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine
PubChem CID3790455
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nnc(N3CCCCC3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C23H25N5O3/c29-28(30)21-16-17(8-9-20(21)26-12-14-31-15-13-26)22-18-6-2-3-7-19(18)23(25-24-22)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2
InChIKeyZEZPPTNPUSUTKX-UHFFFAOYSA-N
XLogP4.03
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine?
The IUPAC name of 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine (CID 3790455) is 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine.
What is the SMILES notation for 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine?
The canonical SMILES for 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine is O=[N+]([O-])c1cc(-c2nnc(N3CCCCC3)c3ccccc23)ccc1N1CCOCC1.
What is the InChIKey of 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine?
The InChIKey is ZEZPPTNPUSUTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c29-28(30)21-16-17(8-9-20(21)26-12-14-31-15-13-26)22-18-6-2-3-7-19(18)23(25-24-22)27-10-4-1-5-11-27/h2-3,6-9,16H,1,4-5,10-15H2.
What are the key properties of 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine?
4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine has a molecular weight of 419.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-nitro-4-(4-piperidin-1-ylphthalazin-1-yl)phenyl]morpholine is sourced from PubChem (CID 3790455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).