4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine

C22H23N5O4 — CID 3852748

IUPAC4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C22H23N5O4/c28-27(29)20-15-16(5-6-19(20)25-7-11-30-12-8-25)21-17-3-1-2-4-18(17)22(24-23-21)26-9-13-31-14-10-26/h1-6,15H,7-14H2
InChIKeyACDFAIPTJCDFGF-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.88
Rot. Bonds4

About 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine

4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine (PubChem CID 3852748) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine.

Molecular Properties

Compound Name4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine
PubChem CID3852748
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine
SMILESO=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C22H23N5O4/c28-27(29)20-15-16(5-6-19(20)25-7-11-30-12-8-25)21-17-3-1-2-4-18(17)22(24-23-21)26-9-13-31-14-10-26/h1-6,15H,7-14H2
InChIKeyACDFAIPTJCDFGF-UHFFFAOYSA-N
XLogP2.88
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

US11702418, Example 15-2
CID 156495642
N-(3-methylphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine
CID 6411721
N-(4-methylphenyl)-4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-amine
CID 6418532
4-[4-(morpholin-4-yl)-3-nitrophenyl]-N-phenylphthalazin-1-amine
CID 6413397
N-(4-morpholin-4-ylphenyl)-4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phthalazin-1-amine
CID 164622403
4-[4-(3-Methyl-[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-nitrophenyl]morpholine
CID 76332030
4-methyl-N-[1-[2-methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
CID 156495643
4-[1-[2-Methyl-5-nitro-3-(trifluoromethyl)phenyl]ethyl]-7-morpholin-4-ylphthalazin-1-amine
CID 175809237
1-[4-(Morpholin-4-yl)-3-nitrophenyl]-4-(piperidin-1-yl)phthalazine
CID 3790455
4-(7-Morpholin-4-yl-1,4-diphenylphthalazin-6-yl)morpholine
CID 134914705
1-Benzyl-4-[4-(4-nitro-phenyl)-piperidine-1-yl]-phthalazine
CID 59240568
4-[6-(2-Methyl-5-nitrophenyl)phthalazin-1-yl]morpholine
CID 68452849

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine?
The IUPAC name of 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine (CID 3852748) is 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine.
What is the SMILES notation for 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine?
The canonical SMILES for 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine is O=[N+]([O-])c1cc(-c2nnc(N3CCOCC3)c3ccccc23)ccc1N1CCOCC1.
What is the InChIKey of 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine?
The InChIKey is ACDFAIPTJCDFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c28-27(29)20-15-16(5-6-19(20)25-7-11-30-12-8-25)21-17-3-1-2-4-18(17)22(24-23-21)26-9-13-31-14-10-26/h1-6,15H,7-14H2.
What are the key properties of 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine?
4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine has a molecular weight of 421.46 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-morpholin-4-ylphthalazin-1-yl)-2-nitrophenyl]morpholine is sourced from PubChem (CID 3852748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).