N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide

C25H22N6O5 — CID 44512179

IUPACN'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C25H22N6O5/c26-24(28-33)17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)25(32)30(27-23)22-15-18(8-9-21(22)31(34)35)29-10-12-36-13-11-29/h1-9,14-15,33H,10-13H2,(H2,26,28)
InChIKeyGPVPIKNEOPVVHB-UHFFFAOYSA-N
MW486.49 g/mol
LogP2.89
Rot. Bonds5

About N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide

N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide (PubChem CID 44512179) has the molecular formula C25H22N6O5 and a molecular weight of 486.49 g/mol. Its IUPAC name is N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
PubChem CID44512179
Molecular FormulaC25H22N6O5
Molecular Weight486.49 g/mol
Exact Mass486.17
IUPAC NameN'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
SMILESN/C(=N/O)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C25H22N6O5/c26-24(28-33)17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)25(32)30(27-23)22-15-18(8-9-21(22)31(34)35)29-10-12-36-13-11-29/h1-9,14-15,33H,10-13H2,(H2,26,28)
InChIKeyGPVPIKNEOPVVHB-UHFFFAOYSA-N
XLogP2.89
TPSA149.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 87717921
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91355330
CID 89246728
CID 89246728
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91155418
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
4-(1,3-benzoxazol-5-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160521
2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
4-(3-ethenyl-5-pyridin-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69160195
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide (CID 44512179) is N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide is N/C(=N/O)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.
What is the InChIKey of N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide?
The InChIKey is GPVPIKNEOPVVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O5/c26-24(28-33)17-5-3-4-16(14-17)23-19-6-1-2-7-20(19)25(32)30(27-23)22-15-18(8-9-21(22)31(34)35)29-10-12-36-13-11-29/h1-9,14-15,33H,10-13H2,(H2,26,28).
What are the key properties of N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide?
N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide has a molecular weight of 486.49 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 44512179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).