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

C38H36Cl2N4O7 — CID 158270623

IUPAC5-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
SMILESCn1c(=O)c(C(=O)O)c(O)c2c(Cl)cccc21.[2H]C([2H])([2H])C([2H])([2H])N(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.[2H]C([2H])([2H])C([2H])([2H])Nc1ccccc1
InChIInChI=1S/C19H17ClN2O3.C11H8ClNO4.C8H11N/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;1-13-6-4-2-3-5(12)7(6)9(14)8(10(13)15)11(16)17;1-2-9-8-6-4-3-5-7-8/h4-11,23H,3H2,1-2H3;2-4,14H,1H3,(H,16,17);3-7,9H,2H2,1H3/i1D3,3D2;;1D3,2D2
InChIKeyGIZDORHCFINLAX-GHNPKHPDSA-N
MW741.69 g/mol
LogP7.28
Rot. Bonds8

About 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

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 (PubChem CID 158270623) has the molecular formula C38H36Cl2N4O7 and a molecular weight of 741.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID158270623
Molecular FormulaC38H36Cl2N4O7
Molecular Weight741.69 g/mol
Exact Mass740.26
IUPAC Name5-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
SMILESCn1c(=O)c(C(=O)O)c(O)c2c(Cl)cccc21.[2H]C([2H])([2H])C([2H])([2H])N(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.[2H]C([2H])([2H])C([2H])([2H])Nc1ccccc1
InChIInChI=1S/C19H17ClN2O3.C11H8ClNO4.C8H11N/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;1-13-6-4-2-3-5(12)7(6)9(14)8(10(13)15)11(16)17;1-2-9-8-6-4-3-5-7-8/h4-11,23H,3H2,1-2H3;2-4,14H,1H3,(H,16,17);3-7,9H,2H2,1H3/i1D3,3D2;;1D3,2D2
InChIKeyGIZDORHCFINLAX-GHNPKHPDSA-N
XLogP7.28
TPSA154.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.69
LogP ≤ 57.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-N-ethyl-4-hydroxy-1-methyl-N-(4-methylphenyl)-2-oxoquinoline-3-carboxamide
CID 70122373
5-chloro-6,7,8-trideuterio-N-(1,1-dideuterioethyl)-4-hydroxy-2-oxo-N-phenyl-1-(trideuteriomethyl)quinoline-3-carboxamide
CID 88868542
5-chloro-N-ethyl-4-hydroxy-1-iodo-2-oxo-N-phenylquinoline-3-carboxamide
CID 90334675
N-(4-azidophenyl)-5-chloro-N-ethyl-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxamide
CID 91314834
sodium 5-chloro-3-[ethyl(phenyl)carbamoyl]-1-methyl-2-oxoquinolin-4-olate
CID 23697158
N-ethyl-4-hydroxy-5-iodo-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 90346178
zinc N,5-diethyl-4-hydroxy-1-methyl-2-oxo-N-phenylquinoline-3-carboxamide
CID 54717328
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
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] (2S)-2-amino-3-methylbutanoate
CID 130218265

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(=O)c(C(=O)O)c(O)c2c(Cl)cccc21.[2H]C([2H])([2H])C([2H])([2H])N(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1.[2H]C([2H])([2H])C([2H])([2H])Nc1ccccc1.
What is the InChIKey of 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?
The InChIKey is GIZDORHCFINLAX-GHNPKHPDSA-N. The full InChI is InChI=1S/C19H17ClN2O3.C11H8ClNO4.C8H11N/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;1-13-6-4-2-3-5(12)7(6)9(14)8(10(13)15)11(16)17;1-2-9-8-6-4-3-5-7-8/h4-11,23H,3H2,1-2H3;2-4,14H,1H3,(H,16,17);3-7,9H,2H2,1H3/i1D3,3D2;;1D3,2D2.
What are the key properties of 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?
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 has a molecular weight of 741.69 g/mol, XLogP of 7.28, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158270623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).