4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde

C17H17N3O3 — CID 110408570

IUPAC4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C17H17N3O3/c21-12-19-7-9-20(10-8-19)16(22)6-5-14-11-13-3-1-2-4-15(13)18-17(14)23/h1-6,11-12H,7-10H2,(H,18,23)/b6-5+
InChIKeyMOHYSQSJRDBCHF-AATRIKPKSA-N
MW311.34 g/mol
LogP0.84
Rot. Bonds3

About 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde

4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde (PubChem CID 110408570) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde
PubChem CID110408570
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)CC1
InChIInChI=1S/C17H17N3O3/c21-12-19-7-9-20(10-8-19)16(22)6-5-14-11-13-3-1-2-4-15(13)18-17(14)23/h1-6,11-12H,7-10H2,(H,18,23)/b6-5+
InChIKeyMOHYSQSJRDBCHF-AATRIKPKSA-N
XLogP0.84
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-morpholin-4-yl-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110407799
tert-butyl 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 110605664
3-[(E)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)prop-1-enyl]-1H-quinolin-2-one
CID 110414581
3-[(E)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110414474
3-[(E)-3-(3,5-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110631195
4-(3-phenylprop-2-enoyl)piperazine-1-carbaldehyde
CID 85433979
3-[(E)-3-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 110613878
3-[(E)-3-[4-(dimethylamino)phenyl]-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 34904119
3-[3-(3-fluoro-4-morpholin-4-ylphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 71898468
3-[3-(2,6-dimethoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
CID 135339943
3-[(E)-2-phenylethenyl]-1H-quinolin-2-one
CID 12867118
(E)-N-(2-fluorophenyl)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enamide
CID 110420245

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde (CID 110408570) is 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde is O=CN1CCN(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)CC1.
What is the InChIKey of 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde?
The InChIKey is MOHYSQSJRDBCHF-AATRIKPKSA-N. The full InChI is InChI=1S/C17H17N3O3/c21-12-19-7-9-20(10-8-19)16(22)6-5-14-11-13-3-1-2-4-15(13)18-17(14)23/h1-6,11-12H,7-10H2,(H,18,23)/b6-5+.
What are the key properties of 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde?
4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde has a molecular weight of 311.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2-oxo-1H-quinolin-3-yl)prop-2-enoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 110408570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).