6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

C19H21N5O3 — CID 46327001

IUPAC6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C19H21N5O3/c1-13(25)21-14-3-4-17-15(11-14)16(19(26)27)12-18(22-17)24-9-7-23(8-10-24)6-2-5-20/h3-4,11-12H,2,6-10H2,1H3,(H,21,25)(H,26,27)
InChIKeySYDSFFDGXWXFAL-UHFFFAOYSA-N
MW367.41 g/mol
LogP1.93
Rot. Bonds5

About 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid

6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid (PubChem CID 46327001) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
PubChem CID46327001
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
SMILESCC(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)O)c2c1
InChIInChI=1S/C19H21N5O3/c1-13(25)21-14-3-4-17-15(11-14)16(19(26)27)12-18(22-17)24-9-7-23(8-10-24)6-2-5-20/h3-4,11-12H,2,6-10H2,1H3,(H,21,25)(H,26,27)
InChIKeySYDSFFDGXWXFAL-UHFFFAOYSA-N
XLogP1.93
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The IUPAC name of 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid (CID 46327001) is 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid is CC(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)O)c2c1.
What is the InChIKey of 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
The InChIKey is SYDSFFDGXWXFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-13(25)21-14-3-4-17-15(11-14)16(19(26)27)12-18(22-17)24-9-7-23(8-10-24)6-2-5-20/h3-4,11-12H,2,6-10H2,1H3,(H,21,25)(H,26,27).
What are the key properties of 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid?
6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid has a molecular weight of 367.41 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid is sourced from PubChem (CID 46327001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).