3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C26H24N4O3 — CID 50992020

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c1-33-21-10-8-20(9-11-21)29-13-15-30(16-14-29)25-24(18-5-3-2-4-6-18)27-22-12-7-19(26(31)32)17-23(22)28-25/h2-12,17H,13-16H2,1H3,(H,31,32)
InChIKeyCLSXIBQTHKVJFG-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.33
Rot. Bonds5

About 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50992020) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50992020
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C26H24N4O3/c1-33-21-10-8-20(9-11-21)29-13-15-30(16-14-29)25-24(18-5-3-2-4-6-18)27-22-12-7-19(26(31)32)17-23(22)28-25/h2-12,17H,13-16H2,1H3,(H,31,32)
InChIKeyCLSXIBQTHKVJFG-UHFFFAOYSA-N
XLogP4.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50992020) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is COc1ccc(N2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is CLSXIBQTHKVJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-33-21-10-8-20(9-11-21)29-13-15-30(16-14-29)25-24(18-5-3-2-4-6-18)27-22-12-7-19(26(31)32)17-23(22)28-25/h2-12,17H,13-16H2,1H3,(H,31,32).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 440.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).