methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate

C19H16N4O2 — CID 59002401

IUPACmethyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c3ccccc3nc3c2cnn3C)cc1
InChIInChI=1S/C19H16N4O2/c1-23-18-15(11-20-23)17(14-5-3-4-6-16(14)22-18)21-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,21,22)
InChIKeyXOKHPOSJGYPIGE-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.65
Rot. Bonds3

About methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate

methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate (PubChem CID 59002401) has the molecular formula C19H16N4O2 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
PubChem CID59002401
Molecular FormulaC19H16N4O2
Molecular Weight332.36 g/mol
Exact Mass332.13
IUPAC Namemethyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c3ccccc3nc3c2cnn3C)cc1
InChIInChI=1S/C19H16N4O2/c1-23-18-15(11-20-23)17(14-5-3-4-6-16(14)22-18)21-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,21,22)
InChIKeyXOKHPOSJGYPIGE-UHFFFAOYSA-N
XLogP3.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate (CID 59002401) is methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2c3ccccc3nc3c2cnn3C)cc1.
What is the InChIKey of methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
The InChIKey is XOKHPOSJGYPIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2/c1-23-18-15(11-20-23)17(14-5-3-4-6-16(14)22-18)21-13-9-7-12(8-10-13)19(24)25-2/h3-11H,1-2H3,(H,21,22).
What are the key properties of methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate is sourced from PubChem (CID 59002401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).