4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid

C20H22N6O4 — CID 22036502

IUPAC4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESNc1ccc2cccc(OCCOc3nccnc3N3CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C20H22N6O4/c21-16-5-4-14-2-1-3-15(17(14)24-16)29-12-13-30-19-18(22-6-7-23-19)25-8-10-26(11-9-25)20(27)28/h1-7H,8-13H2,(H2,21,24)(H,27,28)
InChIKeyVDVFDTGTVZCBNE-UHFFFAOYSA-N
MW410.43 g/mol
LogP1.86
Rot. Bonds6

About 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid

4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid (PubChem CID 22036502) has the molecular formula C20H22N6O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid
PubChem CID22036502
Molecular FormulaC20H22N6O4
Molecular Weight410.43 g/mol
Exact Mass410.17
IUPAC Name4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid
SMILESNc1ccc2cccc(OCCOc3nccnc3N3CCN(C(=O)O)CC3)c2n1
InChIInChI=1S/C20H22N6O4/c21-16-5-4-14-2-1-3-15(17(14)24-16)29-12-13-30-19-18(22-6-7-23-19)25-8-10-26(11-9-25)20(27)28/h1-7H,8-13H2,(H2,21,24)(H,27,28)
InChIKeyVDVFDTGTVZCBNE-UHFFFAOYSA-N
XLogP1.86
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-[2-[3-(2-methylpiperazin-1-yl)pyrazin-2-yl]oxyethoxy]quinolin-2-amine
CID 22036290
8-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoline
CID 22036264
(E)-but-2-enedioic acid;4-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1,3-benzoxazol-2-amine
CID 22036400
5-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]quinoxaline
CID 22036271
1-[4-(3-propoxypyrazin-2-yl)piperazin-1-yl]ethanone
CID 134122695
8-(3-cyclohexylpropoxy)quinolin-2-amine
CID 70039027
7-[2-(3-piperazin-1-ylpyrazin-2-yl)oxyethoxy]-1H-indole
CID 22036358
8-[2-(1-methylpyrrolidin-2-yl)ethoxy]quinolin-2-amine
CID 22254585
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-quinolin-8-yloxyethanone
CID 110855024
1-(2-aminoquinolin-8-yl)-2-chloroethanone
CID 134822111
8-(6-methylheptoxy)quinolin-2-amine
CID 70038087
tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 11304919

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid (CID 22036502) is 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid is Nc1ccc2cccc(OCCOc3nccnc3N3CCN(C(=O)O)CC3)c2n1.
What is the InChIKey of 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid?
The InChIKey is VDVFDTGTVZCBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4/c21-16-5-4-14-2-1-3-15(17(14)24-16)29-12-13-30-19-18(22-6-7-23-19)25-8-10-26(11-9-25)20(27)28/h1-7H,8-13H2,(H2,21,24)(H,27,28).
What are the key properties of 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid?
4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid has a molecular weight of 410.43 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2-aminoquinolin-8-yl)oxyethoxy]pyrazin-2-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 22036502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).