ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate

C19H23IN2O3 — CID 59416158

IUPACethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CCCN(C)C2)c2ccc(I)cc2c1=O
InChIInChI=1S/C19H23IN2O3/c1-3-25-19(24)16-12-22(11-13-5-4-8-21(2)10-13)17-7-6-14(20)9-15(17)18(16)23/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyFUSBLNFWHZDJEB-CYBMUJFWSA-N
MW454.31 g/mol
LogP3.12
Rot. Bonds4

About ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate

ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 59416158) has the molecular formula C19H23IN2O3 and a molecular weight of 454.31 g/mol. Its IUPAC name is ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
PubChem CID59416158
Molecular FormulaC19H23IN2O3
Molecular Weight454.31 g/mol
Exact Mass454.08
IUPAC Nameethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C[C@@H]2CCCN(C)C2)c2ccc(I)cc2c1=O
InChIInChI=1S/C19H23IN2O3/c1-3-25-19(24)16-12-22(11-13-5-4-8-21(2)10-13)17-7-6-14(20)9-15(17)18(16)23/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3/t13-/m1/s1
InChIKeyFUSBLNFWHZDJEB-CYBMUJFWSA-N
XLogP3.12
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 53.12
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 6-iodo-4-oxo-1-[[(3R)-piperidin-3-yl]methyl]quinoline-3-carboxylate
CID 59415796
ethyl 6-methyl-1-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 143904124
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
ethyl 6-iodo-4-oxo-1-piperidin-3-ylquinoline-3-carboxylate
CID 59416049
ethyl 6-ethyl-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate
CID 90773821
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 1-[1-(dimethylamino)propan-2-yl]-6-iodo-4-oxoquinoline-3-carboxylate
CID 59416186
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-6-iodo-N,N-dimethyl-4-oxoquinoline-3-carboxamide
CID 59617728
1-(cyclopropylmethyl)-6-methoxy-4-oxoquinoline-3-carboxylic acid
CID 82247783
ethyl 1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-6-iodo-7-(4-methylpiperazin-1-yl)-4-oxo-1,8-naphthyridine-3-carboxylate
CID 70825404

Frequently Asked Questions

What is the IUPAC name of ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate (CID 59416158) is ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C[C@@H]2CCCN(C)C2)c2ccc(I)cc2c1=O.
What is the InChIKey of ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is FUSBLNFWHZDJEB-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23IN2O3/c1-3-25-19(24)16-12-22(11-13-5-4-8-21(2)10-13)17-7-6-14(20)9-15(17)18(16)23/h6-7,9,12-13H,3-5,8,10-11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate?
ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 454.31 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-iodo-1-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 59416158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).