methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate

C20H20N4O3 — CID 136700005

IUPACmethyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3ccccc3nc2N2CCCC2)c1O
InChIInChI=1S/C20H20N4O3/c1-27-20(26)13-7-6-10-16(17(13)25)22-18-19(24-11-4-5-12-24)23-15-9-3-2-8-14(15)21-18/h2-3,6-10,25H,4-5,11-12H2,1H3,(H,21,22)
InChIKeyCSOUABOFWMYUII-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.47
Rot. Bonds4

About methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate

methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate (PubChem CID 136700005) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate
PubChem CID136700005
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Namemethyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc3ccccc3nc2N2CCCC2)c1O
InChIInChI=1S/C20H20N4O3/c1-27-20(26)13-7-6-10-16(17(13)25)22-18-19(24-11-4-5-12-24)23-15-9-3-2-8-14(15)21-18/h2-3,6-10,25H,4-5,11-12H2,1H3,(H,21,22)
InChIKeyCSOUABOFWMYUII-UHFFFAOYSA-N
XLogP3.47
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
CID 136699974
4-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoic acid
CID 136699942
2-methoxy-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)acetamide
CID 51076151
methyl 2-hydroxy-3-(pyridin-2-ylamino)benzoate
CID 70821740
methyl 2-[[3-(4-methylpiperazin-1-yl)quinoxaline-2-carbonyl]amino]benzoate
CID 46365225
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxybenzoate
CID 108778455
3-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)but-2-enamide
CID 30709253
N-(3-pyrrolidin-1-ylquinoxalin-2-yl)cyclobutanecarboxamide
CID 51317617
cis-(1R,2S)-2-methyl-N-(3-pyrrolidin-1-ylquinoxalin-2-yl)cyclopropane-1-carboxamide
CID 95934685
(3-piperidin-1-ylquinoxalin-2-yl)hydrazine
CID 51345740
methyl 2-[[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]methyl]cyclohexane-1-carboxylate
CID 108778256
methyl 2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]benzoate
CID 112868921

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate?
The IUPAC name of methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate (CID 136700005) is methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate is COC(=O)c1cccc(Nc2nc3ccccc3nc2N2CCCC2)c1O.
What is the InChIKey of methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate?
The InChIKey is CSOUABOFWMYUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-27-20(26)13-7-6-10-16(17(13)25)22-18-19(24-11-4-5-12-24)23-15-9-3-2-8-14(15)21-18/h2-3,6-10,25H,4-5,11-12H2,1H3,(H,21,22).
What are the key properties of methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate?
methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-3-[(3-pyrrolidin-1-ylquinoxalin-2-yl)amino]benzoate is sourced from PubChem (CID 136700005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).