6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione

C17H15N3O4 — CID 67618510

IUPAC6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione
SMILESO=C1C=C(N[C@H](CO)Cc2ccc(O)cc2)C(=O)c2nccnc21
InChIInChI=1S/C17H15N3O4/c21-9-11(7-10-1-3-12(22)4-2-10)20-13-8-14(23)15-16(17(13)24)19-6-5-18-15/h1-6,8,11,20-22H,7,9H2/t11-/m0/s1
InChIKeyNPEVAQBZVULEAI-NSHDSACASA-N
MW325.32 g/mol
LogP0.64
Rot. Bonds5

About 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione

6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione (PubChem CID 67618510) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione.

Molecular Properties

Compound Name6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione
PubChem CID67618510
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC Name6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione
SMILESO=C1C=C(N[C@H](CO)Cc2ccc(O)cc2)C(=O)c2nccnc21
InChIInChI=1S/C17H15N3O4/c21-9-11(7-10-1-3-12(22)4-2-10)20-13-8-14(23)15-16(17(13)24)19-6-5-18-15/h1-6,8,11,20-22H,7,9H2/t11-/m0/s1
InChIKeyNPEVAQBZVULEAI-NSHDSACASA-N
XLogP0.64
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-hydroxy-2-(iodoamino)propyl]phenol
CID 88639035
4-[[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]phenol
CID 102809787
3-[(1-hydroxy-3-phenylpropan-2-yl)amino]-1-methylpyrazin-2-one
CID 63260482
2,5-bis[(4-hydroxyphenyl)methylamino]cyclohexa-2,5-diene-1,4-dione
CID 118713174
8-hydroxy-N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]quinoline-7-carboxamide;methane
CID 158606160
2-(5-fluoro-2-pyridinyl)-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]acetamide
CID 172894530
3-phenyl-2-(pyridin-4-ylamino)propan-1-ol
CID 55169769
(2S)-2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-3-(4-hydroxyphenyl)propanamide
CID 61245571
2-fluoro-6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]benzonitrile
CID 100679768
N-[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]-3,4,5-trimethoxybenzamide
CID 13286134
bis(4-[(2S)-2-(methylamino)propyl]phenol);sulfuric acid
CID 76968318
4-[2-(4-hydroxyanilino)propyl]phenol
CID 113322859

Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione?
The IUPAC name of 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione (CID 67618510) is 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione.
What is the SMILES notation for 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione?
The canonical SMILES for 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione is O=C1C=C(N[C@H](CO)Cc2ccc(O)cc2)C(=O)c2nccnc21.
What is the InChIKey of 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione?
The InChIKey is NPEVAQBZVULEAI-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O4/c21-9-11(7-10-1-3-12(22)4-2-10)20-13-8-14(23)15-16(17(13)24)19-6-5-18-15/h1-6,8,11,20-22H,7,9H2/t11-/m0/s1.
What are the key properties of 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione?
6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione has a molecular weight of 325.32 g/mol, XLogP of 0.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]quinoxaline-5,8-dione is sourced from PubChem (CID 67618510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).