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

C21H20N4O2 — CID 11552244

IUPACmethyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2c3ccccc3nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H20N4O2/c1-13-18-19(24(2)15-11-9-14(10-12-15)21(26)27-4)16-7-5-6-8-17(16)22-20(18)25(3)23-13/h5-12H,1-4H3
InChIKeyXNEVGCRPPZJXQN-UHFFFAOYSA-N
MW360.42 g/mol
LogP3.98
Rot. Bonds3

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

methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate (PubChem CID 11552244) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate
PubChem CID11552244
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Namemethyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate
SMILESCOC(=O)c1ccc(N(C)c2c3ccccc3nc3c2c(C)nn3C)cc1
InChIInChI=1S/C21H20N4O2/c1-13-18-19(24(2)15-11-9-14(10-12-15)21(26)27-4)16-7-5-6-8-17(16)22-20(18)25(3)23-13/h5-12H,1-4H3
InChIKeyXNEVGCRPPZJXQN-UHFFFAOYSA-N
XLogP3.98
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
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)-methylamino]benzoate?
The IUPAC name of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate (CID 11552244) is methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate.
What is the SMILES notation for methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate?
The canonical SMILES for methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate is COC(=O)c1ccc(N(C)c2c3ccccc3nc3c2c(C)nn3C)cc1.
What is the InChIKey of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate?
The InChIKey is XNEVGCRPPZJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-13-18-19(24(2)15-11-9-14(10-12-15)21(26)27-4)16-7-5-6-8-17(16)22-20(18)25(3)23-13/h5-12H,1-4H3.
What are the key properties of methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate?
methyl 4-[(1,3-dimethylpyrazolo[3,4-b]quinolin-4-yl)-methylamino]benzoate has a molecular weight of 360.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 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)-methylamino]benzoate is sourced from PubChem (CID 11552244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).