5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide

C19H17ClN2O3 — CID 88868542

IUPAC5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide
SMILES[2H]c1c([2H])c([2H])c2c(c(O)c(C(=O)N(c3ccccc3)C([2H])([2H])C)c(=O)n2C([2H])([2H])[2H])c1Cl
InChIInChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3/i2D3,3D2,7D,10D,11D
InChIKeyGKWPCEFFIHSJOE-DTQJHCDZSA-N
MW364.86 g/mol
LogP3.56
Rot. Bonds4

About 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide

5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide (PubChem CID 88868542) has the molecular formula C19H17ClN2O3 and a molecular weight of 364.86 g/mol. Its IUPAC name is 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide
PubChem CID88868542
Molecular FormulaC19H17ClN2O3
Molecular Weight364.86 g/mol
Exact Mass364.14
IUPAC Name5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide
SMILES[2H]c1c([2H])c([2H])c2c(c(O)c(C(=O)N(c3ccccc3)C([2H])([2H])C)c(=O)n2C([2H])([2H])[2H])c1Cl
InChIInChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3/i2D3,3D2,7D,10D,11D
InChIKeyGKWPCEFFIHSJOE-DTQJHCDZSA-N
XLogP3.56
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

sodium bis(5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide)
CID 159773761
5-chloro-4-hydroxy-1-methyl-2-oxo-N-(1,1,2,2,2-pentadeuterioethyl)-N-phenylquinoline-3-carboxamide;5-chloro-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylic acid;N-(1,1,2,2,2-pentadeuterioethyl)aniline
CID 158270623
5-chloro-N-ethyl-4-hydroxy-1-iodo-2-oxo-N-phenylquinoline-3-carboxamide
CID 90334675
5-chloro-N-ethyl-4-hydroxy-1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
CID 70122373
zinc N,5-diethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717328
N-ethyl-4-hydroxy-5-iodo-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 90346178
N-(4-azidophenyl)-5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 91314834
N-ethyl-4-hydroxy-5-methoxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54684693
N-ethyl-4-hydroxy-1-methyl-5-(2-methylphenyl)-2-oxo-N-phenylquinoline-3-carboxamide
CID 67082082
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-olate
CID 23697158
5-chloro-N-ethyl-4-(3-hydroxypropoxy)-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 130205800
[5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-yl]oxymethyl 2-propylpentanoate
CID 130218197

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide?
The IUPAC name of 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide (CID 88868542) is 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide.
What is the SMILES notation for 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide?
The canonical SMILES for 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide is [2H]c1c([2H])c([2H])c2c(c(O)c(C(=O)N(c3ccccc3)C([2H])([2H])C)c(=O)n2C([2H])([2H])[2H])c1Cl.
What is the InChIKey of 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide?
The InChIKey is GKWPCEFFIHSJOE-DTQJHCDZSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-3-22(12-8-5-4-6-9-12)19(25)16-17(23)15-13(20)10-7-11-14(15)21(2)18(16)24/h4-11,23H,3H2,1-2H3/i2D3,3D2,7D,10D,11D.
What are the key properties of 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide?
5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide has a molecular weight of 364.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide is sourced from PubChem (CID 88868542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).