4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid

C19H22N4O3 — CID 7258204

IUPAC4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid
SMILESCC[C@@H](C)n1nc(NC(=O)CCC(=O)O)c2cc3cc(C)ccc3nc21
InChIInChI=1S/C19H22N4O3/c1-4-12(3)23-19-14(10-13-9-11(2)5-6-15(13)20-19)18(22-23)21-16(24)7-8-17(25)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,25,26)(H,21,22,24)/t12-/m1/s1
InChIKeyFUXXEHOVFXHGBZ-GFCCVEGCSA-N
MW354.41 g/mol
LogP3.67
Rot. Bonds6

About 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid

4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid (PubChem CID 7258204) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid
PubChem CID7258204
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid
SMILESCC[C@@H](C)n1nc(NC(=O)CCC(=O)O)c2cc3cc(C)ccc3nc21
InChIInChI=1S/C19H22N4O3/c1-4-12(3)23-19-14(10-13-9-11(2)5-6-15(13)20-19)18(22-23)21-16(24)7-8-17(25)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,25,26)(H,21,22,24)/t12-/m1/s1
InChIKeyFUXXEHOVFXHGBZ-GFCCVEGCSA-N
XLogP3.67
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid (CID 7258204) is 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid is CC[C@@H](C)n1nc(NC(=O)CCC(=O)O)c2cc3cc(C)ccc3nc21.
What is the InChIKey of 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid?
The InChIKey is FUXXEHOVFXHGBZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-4-12(3)23-19-14(10-13-9-11(2)5-6-15(13)20-19)18(22-23)21-16(24)7-8-17(25)26/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,25,26)(H,21,22,24)/t12-/m1/s1.
What are the key properties of 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid?
4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid has a molecular weight of 354.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2R)-butan-2-yl]-6-methylpyrazolo[5,4-b]quinolin-3-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 7258204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).