1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid

C26H22N4O5 — CID 69161505

IUPAC1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C26H22N4O5/c31-25-21-9-5-4-8-20(21)24(17-6-2-1-3-7-17)27-29(25)23-16-19(10-11-22(23)30(34)35)28-14-12-18(13-15-28)26(32)33/h1-11,16,18H,12-15H2,(H,32,33)
InChIKeyWPDLCZDATLRLMV-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.26
Rot. Bonds5

About 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid

1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid (PubChem CID 69161505) has the molecular formula C26H22N4O5 and a molecular weight of 470.49 g/mol. Its IUPAC name is 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
PubChem CID69161505
Molecular FormulaC26H22N4O5
Molecular Weight470.49 g/mol
Exact Mass470.16
IUPAC Name1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1
InChIInChI=1S/C26H22N4O5/c31-25-21-9-5-4-8-20(21)24(17-6-2-1-3-7-17)27-29(25)23-16-19(10-11-22(23)30(34)35)28-14-12-18(13-15-28)26(32)33/h1-11,16,18H,12-15H2,(H,32,33)
InChIKeyWPDLCZDATLRLMV-UHFFFAOYSA-N
XLogP4.26
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.26
H-Bond Donors ≤ 51
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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Related Compounds

2-[5-(azepan-1-yl)-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 4239392
2-(5-morpholin-4-yl-2-nitrophenyl)-4-phenylphthalazin-1-one
CID 2901797
2-[5-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-phenylphthalazin-1-one
CID 3400985
2-[5-(4-ethylpiperazin-1-yl)-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 3986138
CID 89246728
CID 89246728
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-(4-hydroxypiperidin-1-yl)-2-methylphenyl]-4-phenylphthalazin-1-one
CID 143463066
4-(4-chlorophenyl)-2-[5-[4-(2-methylbenzoyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 3971077
N'-hydroxy-3-[3-(5-morpholin-4-yl-2-nitrophenyl)-4-oxophthalazin-1-yl]benzenecarboximidamide
CID 44512179
2-[5-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-nitrophenyl]-4-(4-methylphenyl)phthalazin-1-one
CID 2951771
4-(3,4-dimethylphenyl)-2-[5-[4-(2-hydroxyethyl)piperazin-1-yl]-2-nitrophenyl]phthalazin-1-one
CID 2888161

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid (CID 69161505) is 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2ccc([N+](=O)[O-])c(-n3nc(-c4ccccc4)c4ccccc4c3=O)c2)CC1.
What is the InChIKey of 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is WPDLCZDATLRLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O5/c31-25-21-9-5-4-8-20(21)24(17-6-2-1-3-7-17)27-29(25)23-16-19(10-11-22(23)30(34)35)28-14-12-18(13-15-28)26(32)33/h1-11,16,18H,12-15H2,(H,32,33).
What are the key properties of 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid?
1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 470.49 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(1-oxo-4-phenylphthalazin-2-yl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69161505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).