ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate

C17H18INO3 — CID 19081667

IUPACethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CCCC2)c2cc(I)ccc2c1=O
InChIInChI=1S/C17H18INO3/c1-2-22-17(21)14-10-19(12-5-3-4-6-12)15-9-11(18)7-8-13(15)16(14)20/h7-10,12H,2-6H2,1H3
InChIKeyYFYOXWYXARSUMO-UHFFFAOYSA-N
MW411.24 g/mol
LogP3.90
Rot. Bonds3

About ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate

ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate (PubChem CID 19081667) has the molecular formula C17H18INO3 and a molecular weight of 411.24 g/mol. Its IUPAC name is ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
PubChem CID19081667
Molecular FormulaC17H18INO3
Molecular Weight411.24 g/mol
Exact Mass411.03
IUPAC Nameethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CCCC2)c2cc(I)ccc2c1=O
InChIInChI=1S/C17H18INO3/c1-2-22-17(21)14-10-19(12-5-3-4-6-12)15-9-11(18)7-8-13(15)16(14)20/h7-10,12H,2-6H2,1H3
InChIKeyYFYOXWYXARSUMO-UHFFFAOYSA-N
XLogP3.90
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.24
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
CID 59416049
ethyl 6-amino-1-cyclopropyl-4-oxo-7-pyrrolidin-1-ylquinoline-3-carboxylate
CID 10337378
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 1-cyclopropyl-6-fluoro-7-(3-hydroxyprop-1-en-2-yl)-4-oxoquinoline-3-carboxylate
CID 11724246
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 7-[4-(aminomethyl)phenyl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 14515103
ethyl 1-cyclopropyl-6-fluoro-7-[(E)-3-hydroxyprop-1-enyl]-4-oxoquinoline-3-carboxylate
CID 10065267
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191
propyl 1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 155405950

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate (CID 19081667) is ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CCCC2)c2cc(I)ccc2c1=O.
What is the InChIKey of ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate?
The InChIKey is YFYOXWYXARSUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO3/c1-2-22-17(21)14-10-19(12-5-3-4-6-12)15-9-11(18)7-8-13(15)16(14)20/h7-10,12H,2-6H2,1H3.
What are the key properties of ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate?
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate has a molecular weight of 411.24 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 19081667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).