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

C27H25N3O3 — CID 50992025

IUPAC3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N3O3/c1-33-22-10-7-18(8-11-22)19-13-15-30(16-14-19)26-25(20-5-3-2-4-6-20)28-23-12-9-21(27(31)32)17-24(23)29-26/h2-12,17,19H,13-16H2,1H3,(H,31,32)
InChIKeyGJVIFNUGJGZAAJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.39
Rot. Bonds5

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

3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50992025) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50992025
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESCOc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1
InChIInChI=1S/C27H25N3O3/c1-33-22-10-7-18(8-11-22)19-13-15-30(16-14-19)26-25(20-5-3-2-4-6-20)28-23-12-9-21(27(31)32)17-24(23)29-26/h2-12,17,19H,13-16H2,1H3,(H,31,32)
InChIKeyGJVIFNUGJGZAAJ-UHFFFAOYSA-N
XLogP5.39
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50992025) is 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is COc1ccc(C2CCN(c3nc4cc(C(=O)O)ccc4nc3-c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is GJVIFNUGJGZAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-33-22-10-7-18(8-11-22)19-13-15-30(16-14-19)26-25(20-5-3-2-4-6-20)28-23-12-9-21(27(31)32)17-24(23)29-26/h2-12,17,19H,13-16H2,1H3,(H,31,32).
What are the key properties of 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperidin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50992025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).