2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde

C16H17N3O2 — CID 63601144

IUPAC2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde
SMILESCCC1C(=O)NCCN1c1nc2ccccc2cc1C=O
InChIInChI=1S/C16H17N3O2/c1-2-14-16(21)17-7-8-19(14)15-12(10-20)9-11-5-3-4-6-13(11)18-15/h3-6,9-10,14H,2,7-8H2,1H3,(H,17,21)
InChIKeySTMHTBYLCFZLRD-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.76
Rot. Bonds3

About 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde

2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde (PubChem CID 63601144) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde.

Molecular Properties

Compound Name2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde
PubChem CID63601144
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde
SMILESCCC1C(=O)NCCN1c1nc2ccccc2cc1C=O
InChIInChI=1S/C16H17N3O2/c1-2-14-16(21)17-7-8-19(14)15-12(10-20)9-11-5-3-4-6-13(11)18-15/h3-6,9-10,14H,2,7-8H2,1H3,(H,17,21)
InChIKeySTMHTBYLCFZLRD-UHFFFAOYSA-N
XLogP1.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde?
The IUPAC name of 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde (CID 63601144) is 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde.
What is the SMILES notation for 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde?
The canonical SMILES for 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde is CCC1C(=O)NCCN1c1nc2ccccc2cc1C=O.
What is the InChIKey of 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde?
The InChIKey is STMHTBYLCFZLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-14-16(21)17-7-8-19(14)15-12(10-20)9-11-5-3-4-6-13(11)18-15/h3-6,9-10,14H,2,7-8H2,1H3,(H,17,21).
What are the key properties of 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde?
2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde has a molecular weight of 283.33 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-3-oxopiperazin-1-yl)quinoline-3-carbaldehyde is sourced from PubChem (CID 63601144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).