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

C25H21ClN4O2 — CID 50991941

IUPAC3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1
InChIInChI=1S/C25H21ClN4O2/c26-19-7-4-8-20(16-19)29-11-13-30(14-12-29)24-23(17-5-2-1-3-6-17)27-21-10-9-18(25(31)32)15-22(21)28-24/h1-10,15-16H,11-14H2,(H,31,32)
InChIKeyJWUSFZKTVHCNLX-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.97
Rot. Bonds4

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

3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 50991941) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID50991941
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1
InChIInChI=1S/C25H21ClN4O2/c26-19-7-4-8-20(16-19)29-11-13-30(14-12-29)24-23(17-5-2-1-3-6-17)27-21-10-9-18(25(31)32)15-22(21)28-24/h1-10,15-16H,11-14H2,(H,31,32)
InChIKeyJWUSFZKTVHCNLX-UHFFFAOYSA-N
XLogP4.97
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 50991941) is 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is O=C(O)c1ccc2nc(-c3ccccc3)c(N3CCN(c4cccc(Cl)c4)CC3)nc2c1.
What is the InChIKey of 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is JWUSFZKTVHCNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c26-19-7-4-8-20(16-19)29-11-13-30(14-12-29)24-23(17-5-2-1-3-6-17)27-21-10-9-18(25(31)32)15-22(21)28-24/h1-10,15-16H,11-14H2,(H,31,32).
What are the key properties of 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 444.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 50991941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).