3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

C25H23N5O2 — CID 67980342

IUPAC3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESC[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C25H23N5O2/c1-17-16-29(22-9-5-6-12-26-22)13-14-30(17)24-23(18-7-3-2-4-8-18)27-20-11-10-19(25(31)32)15-21(20)28-24/h2-12,15,17H,13-14,16H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyAVFSFVQKIPZUOQ-KRWDZBQOSA-N
MW425.49 g/mol
LogP4.11
Rot. Bonds4

About 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid

3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 67980342) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID67980342
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid
SMILESC[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1
InChIInChI=1S/C25H23N5O2/c1-17-16-29(22-9-5-6-12-26-22)13-14-30(17)24-23(18-7-3-2-4-8-18)27-20-11-10-19(25(31)32)15-21(20)28-24/h2-12,15,17H,13-14,16H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyAVFSFVQKIPZUOQ-KRWDZBQOSA-N
XLogP4.11
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid (CID 67980342) is 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is C[C@H]1CN(c2ccccn2)CCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccccc1.
What is the InChIKey of 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is AVFSFVQKIPZUOQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23N5O2/c1-17-16-29(22-9-5-6-12-26-22)13-14-30(17)24-23(18-7-3-2-4-8-18)27-20-11-10-19(25(31)32)15-21(20)28-24/h2-12,15,17H,13-14,16H2,1H3,(H,31,32)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid?
3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 67980342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).