4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C27H25N5O5 — CID 91355330

IUPAC4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESCON=C(C)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C27H25N5O5/c1-18(29-36-2)19-6-5-7-20(16-19)26-22-8-3-4-9-23(22)27(33)31(28-26)25-17-21(10-11-24(25)32(34)35)30-12-14-37-15-13-30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyUVYLIBNBDVXOAS-UHFFFAOYSA-N
MW499.53 g/mol
LogP4.17
Rot. Bonds6

About 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 91355330) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
PubChem CID91355330
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESCON=C(C)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1
InChIInChI=1S/C27H25N5O5/c1-18(29-36-2)19-6-5-7-20(16-19)26-22-8-3-4-9-23(22)27(33)31(28-26)25-17-21(10-11-24(25)32(34)35)30-12-14-37-15-13-30/h3-11,16-17H,12-15H2,1-2H3
InChIKeyUVYLIBNBDVXOAS-UHFFFAOYSA-N
XLogP4.17
TPSA112.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179
N,N-dimethyl-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 69162047
N-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzamide
CID 87717921
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
CID 89246728
CID 89246728
4-(3-acetyl-5-prop-1-en-2-ylphenyl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 69162120
4-[3-ethenyl-5-(N-hydroxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 91155418
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
CID 44512124
3-methoxy-5-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzaldehyde
CID 87717868
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The IUPAC name of 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 91355330) is 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is CON=C(C)c1cccc(-c2nn(-c3cc(N4CCOCC4)ccc3[N+](=O)[O-])c(=O)c3ccccc23)c1.
What is the InChIKey of 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The InChIKey is UVYLIBNBDVXOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c1-18(29-36-2)19-6-5-7-20(16-19)26-22-8-3-4-9-23(22)27(33)31(28-26)25-17-21(10-11-24(25)32(34)35)30-12-14-37-15-13-30/h3-11,16-17H,12-15H2,1-2H3.
What are the key properties of 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 499.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(N-methoxy-C-methylcarbonimidoyl)phenyl]-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 91355330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).