ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate

C17H21IN2O3 — CID 59416186

IUPACethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)CN(C)C)c2ccc(I)cc2c1=O
InChIInChI=1S/C17H21IN2O3/c1-5-23-17(22)14-10-20(11(2)9-19(3)4)15-7-6-12(18)8-13(15)16(14)21/h6-8,10-11H,5,9H2,1-4H3
InChIKeyFYDCDHLNGWKRMO-UHFFFAOYSA-N
MW428.27 g/mol
LogP2.91
Rot. Bonds5

About ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate

ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate (PubChem CID 59416186) has the molecular formula C17H21IN2O3 and a molecular weight of 428.27 g/mol. Its IUPAC name is ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
PubChem CID59416186
Molecular FormulaC17H21IN2O3
Molecular Weight428.27 g/mol
Exact Mass428.06
IUPAC Nameethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C(C)CN(C)C)c2ccc(I)cc2c1=O
InChIInChI=1S/C17H21IN2O3/c1-5-23-17(22)14-10-20(11(2)9-19(3)4)15-7-6-12(18)8-13(15)16(14)21/h6-8,10-11H,5,9H2,1-4H3
InChIKeyFYDCDHLNGWKRMO-UHFFFAOYSA-N
XLogP2.91
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
butyl 1-(dimethylamino)-6-iodo-4-oxoquinoline-3-carboxylate
CID 21192562
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
ethyl 1-butan-2-yl-7-chloro-6-fluoro-4-oxoquinoline-3-carboxylate
CID 53416057
ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
CID 59416049
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667
prop-2-enyl 1-[(1R)-2-hydroxy-1-phenylethyl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 149060332

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate (CID 59416186) is ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C(C)CN(C)C)c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
The InChIKey is FYDCDHLNGWKRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21IN2O3/c1-5-23-17(22)14-10-20(11(2)9-19(3)4)15-7-6-12(18)8-13(15)16(14)21/h6-8,10-11H,5,9H2,1-4H3.
What are the key properties of ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate?
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate has a molecular weight of 428.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59416186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).