ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate

C18H21IN2O3 — CID 59415796

IUPACethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CCCNC2)c2ccc(I)cc2c1=O
InChIInChI=1S/C18H21IN2O3/c1-2-24-18(23)15-11-21(10-12-4-3-7-20-9-12)16-6-5-13(19)8-14(16)17(15)22/h5-6,8,11-12,20H,2-4,7,9-10H2,1H3/t12-/m1/s1
InChIKeyGNQZSIVTUFLCEJ-GFCCVEGCSA-N
MW440.28 g/mol
LogP2.78
Rot. Bonds4

About ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate

ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate (PubChem CID 59415796) has the molecular formula C18H21IN2O3 and a molecular weight of 440.28 g/mol. Its IUPAC name is ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
PubChem CID59415796
Molecular FormulaC18H21IN2O3
Molecular Weight440.28 g/mol
Exact Mass440.06
IUPAC Nameethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CCCNC2)c2ccc(I)cc2c1=O
InChIInChI=1S/C18H21IN2O3/c1-2-24-18(23)15-11-21(10-12-4-3-7-20-9-12)16-6-5-13(19)8-14(16)17(15)22/h5-6,8,11-12,20H,2-4,7,9-10H2,1H3/t12-/m1/s1
InChIKeyGNQZSIVTUFLCEJ-GFCCVEGCSA-N
XLogP2.78
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 52.78
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-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 59416158
ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
CID 59416049
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 1-cyclopentyl-7-iodo-4-oxoquinoline-3-carboxylate
CID 19081667
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59415853
ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124
ethyl 1-[(4-fluorophenyl)methyl]-4-oxo-6-(pyrrolidine-2-carbonylamino)quinoline-3-carboxylate
CID 110189080
ethyl 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 90773821
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide
CID 59617728

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate (CID 59415796) is ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate is CCOC(=O)c1cn(C[C@@H]2CCCNC2)c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate?
The InChIKey is GNQZSIVTUFLCEJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21IN2O3/c1-2-24-18(23)15-11-21(10-12-4-3-7-20-9-12)16-6-5-13(19)8-14(16)17(15)22/h5-6,8,11-12,20H,2-4,7,9-10H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate?
ethyl 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate has a molecular weight of 440.28 g/mol, XLogP of 2.78, 4 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-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate is sourced from PubChem (CID 59415796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).