4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol

C24H21N5O4 — CID 3784518

IUPAC4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol
SMILESO=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C24H21N5O4/c30-18-8-6-17(7-9-18)25-24-20-4-2-1-3-19(20)23(26-27-24)16-5-10-21(22(15-16)29(31)32)28-11-13-33-14-12-28/h1-10,15,30H,11-14H2,(H,25,27)
InChIKeyXUQYIJIIQKNTGD-UHFFFAOYSA-N
MW443.46 g/mol
LogP4.49
Rot. Bonds5

About 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol

4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol (PubChem CID 3784518) has the molecular formula C24H21N5O4 and a molecular weight of 443.46 g/mol. Its IUPAC name is 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol
PubChem CID3784518
Molecular FormulaC24H21N5O4
Molecular Weight443.46 g/mol
Exact Mass443.16
IUPAC Name4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol
SMILESO=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1
InChIInChI=1S/C24H21N5O4/c30-18-8-6-17(7-9-18)25-24-20-4-2-1-3-19(20)23(26-27-24)16-5-10-21(22(15-16)29(31)32)28-11-13-33-14-12-28/h1-10,15,30H,11-14H2,(H,25,27)
InChIKeyXUQYIJIIQKNTGD-UHFFFAOYSA-N
XLogP4.49
TPSA113.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
N-(4-methoxyphenyl)-4-[4-(4-morpholinyl)-3-nitrophenyl]-1-phthalazinamine
CID 2937137
4-[4-(morpholin-4-yl)-3-nitrophenyl]-N-phenylphthalazin-1-amine
CID 6413397
N-[5-{4-[(4-hydroxyphenyl)amino]phthalazin-1-yl}-2-(morpholin-4-yl)phenyl]methanesulfonamide
CID 135416658
4-Aminophenol;4-[[4-(4-methylpiperazin-1-yl)phthalazin-1-yl]amino]phenol
CID 160520447
3-methyl-5-[(1R)-1-[(4-methyl-7-morpholin-4-ylphthalazin-1-yl)amino]ethyl]phenol
CID 170011907

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol?
The IUPAC name of 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol (CID 3784518) is 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol?
The canonical SMILES for 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol is O=[N+]([O-])c1cc(-c2nnc(Nc3ccc(O)cc3)c3ccccc23)ccc1N1CCOCC1.
What is the InChIKey of 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol?
The InChIKey is XUQYIJIIQKNTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O4/c30-18-8-6-17(7-9-18)25-24-20-4-2-1-3-19(20)23(26-27-24)16-5-10-21(22(15-16)29(31)32)28-11-13-33-14-12-28/h1-10,15,30H,11-14H2,(H,25,27).
What are the key properties of 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol?
4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol has a molecular weight of 443.46 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-morpholin-4-yl-3-nitrophenyl)phthalazin-1-yl]amino]phenol is sourced from PubChem (CID 3784518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).