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

C20H18N4O2 — CID 11674624

IUPACmethyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1
InChIInChI=1S/C20H18N4O2/c1-12-17-18(21-14-10-8-13(9-11-14)20(25)26-3)15-6-4-5-7-16(15)22-19(17)24(2)23-12/h4-11H,1-3H3,(H,21,22)
InChIKeyDQQVSJOEOCCRED-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.96
Rot. Bonds3

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

methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate (PubChem CID 11674624) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
PubChem CID11674624
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Namemethyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1
InChIInChI=1S/C20H18N4O2/c1-12-17-18(21-14-10-8-13(9-11-14)20(25)26-3)15-6-4-5-7-16(15)22-19(17)24(2)23-12/h4-11H,1-3H3,(H,21,22)
InChIKeyDQQVSJOEOCCRED-UHFFFAOYSA-N
XLogP3.96
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
The IUPAC name of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate (CID 11674624) is methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate.
What is the SMILES notation for methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
The canonical SMILES for methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate is COC(=O)c1ccc(Nc2c3ccccc3nc3c2c(C)nn3C)cc1.
What is the InChIKey of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
The InChIKey is DQQVSJOEOCCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-12-17-18(21-14-10-8-13(9-11-14)20(25)26-3)15-6-4-5-7-16(15)22-19(17)24(2)23-12/h4-11H,1-3H3,(H,21,22).
What are the key properties of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate?
methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate has a molecular weight of 346.39 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)amino]benzoate is sourced from PubChem (CID 11674624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).