2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid

C20H19N5O4 — CID 135401974

IUPAC2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cccc(O)c3n2)CC1
InChIInChI=1S/C20H19N5O4/c26-16-7-3-6-15-18(16)23-17(12-21-15)24-8-10-25(11-9-24)20(29)22-14-5-2-1-4-13(14)19(27)28/h1-7,12,26H,8-11H2,(H,22,29)(H,27,28)
InChIKeyKMBGPNPGHCQSAW-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.39
Rot. Bonds3

About 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid

2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid (PubChem CID 135401974) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid
PubChem CID135401974
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cccc(O)c3n2)CC1
InChIInChI=1S/C20H19N5O4/c26-16-7-3-6-15-18(16)23-17(12-21-15)24-8-10-25(11-9-24)20(29)22-14-5-2-1-4-13(14)19(27)28/h1-7,12,26H,8-11H2,(H,22,29)(H,27,28)
InChIKeyKMBGPNPGHCQSAW-UHFFFAOYSA-N
XLogP2.39
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid (CID 135401974) is 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid is O=C(O)c1ccccc1NC(=O)N1CCN(c2cnc3cccc(O)c3n2)CC1.
What is the InChIKey of 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid?
The InChIKey is KMBGPNPGHCQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c26-16-7-3-6-15-18(16)23-17(12-21-15)24-8-10-25(11-9-24)20(29)22-14-5-2-1-4-13(14)19(27)28/h1-7,12,26H,8-11H2,(H,22,29)(H,27,28).
What are the key properties of 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid?
2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(8-hydroxyquinoxalin-2-yl)piperazine-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 135401974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).