ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate

C17H19IN2O3 — CID 59416049

IUPACethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CCCNC2)c2ccc(I)cc2c1=O
InChIInChI=1S/C17H19IN2O3/c1-2-23-17(22)14-10-20(12-4-3-7-19-9-12)15-6-5-11(18)8-13(15)16(14)21/h5-6,8,10,12,19H,2-4,7,9H2,1H3
InChIKeyVNTLZZVQPVCLJO-UHFFFAOYSA-N
MW426.25 g/mol
LogP2.71
Rot. Bonds3

About ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate

ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate (PubChem CID 59416049) has the molecular formula C17H19IN2O3 and a molecular weight of 426.25 g/mol. Its IUPAC name is ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
PubChem CID59416049
Molecular FormulaC17H19IN2O3
Molecular Weight426.25 g/mol
Exact Mass426.04
IUPAC Nameethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CCCNC2)c2ccc(I)cc2c1=O
InChIInChI=1S/C17H19IN2O3/c1-2-23-17(22)14-10-20(12-4-3-7-19-9-12)15-6-5-11(18)8-13(15)16(14)21/h5-6,8,10,12,19H,2-4,7,9H2,1H3
InChIKeyVNTLZZVQPVCLJO-UHFFFAOYSA-N
XLogP2.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 6-[6-(ethylcarbamoylamino)-4-[4-(trifluoromethyl)-4,5-dihydro-1,3-thiazol-2-yl]-3-pyridinyl]-4-oxo-1-[(3S)-piperidin-3-yl]quinoline-3-carboxylate
CID 70868257
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate (CID 59416049) is ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate is CCOC(=O)c1cn(C2CCCNC2)c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate?
The InChIKey is VNTLZZVQPVCLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19IN2O3/c1-2-23-17(22)14-10-20(12-4-3-7-19-9-12)15-6-5-11(18)8-13(15)16(14)21/h5-6,8,10,12,19H,2-4,7,9H2,1H3.
What are the key properties of ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate?
ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate has a molecular weight of 426.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate is sourced from PubChem (CID 59416049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).