4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

C17H19ClN4O3 — CID 87798698

IUPAC4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc3c(Cl)cccc3n2)CCN1C(=O)O
InChIInChI=1S/C17H19ClN4O3/c1-19-17(7-10-23)11-21(8-9-22(17)16(24)25)15-6-5-12-13(18)3-2-4-14(12)20-15/h2-6,10,19H,7-9,11H2,1H3,(H,24,25)
InChIKeyQGOOIZQPYPNISF-UHFFFAOYSA-N
MW362.82 g/mol
LogP2.19
Rot. Bonds4

About 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (PubChem CID 87798698) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
PubChem CID87798698
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccc3c(Cl)cccc3n2)CCN1C(=O)O
InChIInChI=1S/C17H19ClN4O3/c1-19-17(7-10-23)11-21(8-9-22(17)16(24)25)15-6-5-12-13(18)3-2-4-14(12)20-15/h2-6,10,19H,7-9,11H2,1H3,(H,24,25)
InChIKeyQGOOIZQPYPNISF-UHFFFAOYSA-N
XLogP2.19
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-pyrrolidin-1-ylquinoline-5-carboxylic acid
CID 118556113
N-(6-chloro-2-piperidin-1-ylquinolin-5-yl)-2-cyclohexylacetamide
CID 142972253
4-(5-amino-6-chloroquinolin-2-yl)piperazine-1-carboxylic acid
CID 69322377
1-[4-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,2-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 166539184
2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid
CID 69366611
(E)-but-2-enedioic acid;2-(3,3,4,5,5-pentamethyl-1,4-diazepan-1-yl)quinoline
CID 67096236
methyl 2-[4-(dimethylcarbamoyl)piperazin-1-yl]quinoline-5-carboxylate
CID 56790422
6-chloro-N-[(3-methylcyclohexyl)methyl]-2-pyrrolidin-1-ylquinoline-5-carboxamide;N-methylmethanamine
CID 144973424
2,5-dichloroquinoline
CID 676552
2-oxopropyl 2-(5-chloroquinolin-2-yl)oxyacetate
CID 157094840
4-chloro-N-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
CID 83017398
methyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-5-carboxylate
CID 58228256

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (CID 87798698) is 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is CNC1(CC=O)CN(c2ccc3c(Cl)cccc3n2)CCN1C(=O)O.
What is the InChIKey of 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The InChIKey is QGOOIZQPYPNISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-19-17(7-10-23)11-21(8-9-22(17)16(24)25)15-6-5-12-13(18)3-2-4-14(12)20-15/h2-6,10,19H,7-9,11H2,1H3,(H,24,25).
What are the key properties of 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid has a molecular weight of 362.82 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloroquinolin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87798698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).