2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid

C22H23N5O3 — CID 15981408

IUPAC2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H23N5O3/c1-14-12-26(20-11-23-18-9-5-6-10-19(18)24-20)13-15(2)27(14)22(30)25-17-8-4-3-7-16(17)21(28)29/h3-11,14-15H,12-13H2,1-2H3,(H,25,30)(H,28,29)/t14-,15+
InChIKeyYCTCYHFNHXCILO-GASCZTMLSA-N
MW405.46 g/mol
LogP3.46
Rot. Bonds3

About 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid

2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid (PubChem CID 15981408) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid
PubChem CID15981408
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H23N5O3/c1-14-12-26(20-11-23-18-9-5-6-10-19(18)24-20)13-15(2)27(14)22(30)25-17-8-4-3-7-16(17)21(28)29/h3-11,14-15H,12-13H2,1-2H3,(H,25,30)(H,28,29)/t14-,15+
InChIKeyYCTCYHFNHXCILO-GASCZTMLSA-N
XLogP3.46
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid (CID 15981408) is 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid is C[C@@H]1CN(c2cnc3ccccc3n2)C[C@H](C)N1C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is YCTCYHFNHXCILO-GASCZTMLSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-14-12-26(20-11-23-18-9-5-6-10-19(18)24-20)13-15(2)27(14)22(30)25-17-8-4-3-7-16(17)21(28)29/h3-11,14-15H,12-13H2,1-2H3,(H,25,30)(H,28,29)/t14-,15+.
What are the key properties of 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid?
2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 405.46 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6R)-2,6-dimethyl-4-quinoxalin-2-ylpiperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 15981408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).