2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid

C21H21N3O4 — CID 42625476

IUPAC2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1cnn2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C21H21N3O4/c25-15-7-9-18-13(11-15)5-8-19-14(12-22-24(18)19)6-10-20(26)23-17-4-2-1-3-16(17)21(27)28/h5,7-9,11-12,25H,1-4,6,10H2,(H,23,26)(H,27,28)
InChIKeyIVXFIEKMACDGAS-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.15
Rot. Bonds5

About 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid

2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid (PubChem CID 42625476) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid
PubChem CID42625476
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid
SMILESO=C(CCc1cnn2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C21H21N3O4/c25-15-7-9-18-13(11-15)5-8-19-14(12-22-24(18)19)6-10-20(26)23-17-4-2-1-3-16(17)21(27)28/h5,7-9,11-12,25H,1-4,6,10H2,(H,23,26)(H,27,28)
InChIKeyIVXFIEKMACDGAS-UHFFFAOYSA-N
XLogP3.15
TPSA103.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid (CID 42625476) is 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid is O=C(CCc1cnn2c1ccc1cc(O)ccc12)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid?
The InChIKey is IVXFIEKMACDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-15-7-9-18-13(11-15)5-8-19-14(12-22-24(18)19)6-10-20(26)23-17-4-2-1-3-16(17)21(27)28/h5,7-9,11-12,25H,1-4,6,10H2,(H,23,26)(H,27,28).
What are the key properties of 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid?
2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-hydroxypyrazolo[1,5-a]quinolin-3-yl)propanoylamino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 42625476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).