N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide

C24H28N2O3 — CID 71470493

IUPACN-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide
SMILES[2H]c1[nH]c2ccccc2c(=O)c1C(=O)Nc1c([2H])c(O)c(C(C)(C)C)c([2H])c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i1D3,2D3,3D3,11D,12D,13D
InChIKeyPURKAOJPTOLRMP-HQEXPILSSA-N
MW404.57 g/mol
LogP5.08
Rot. Bonds2

About N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide

N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 71470493) has the molecular formula C24H28N2O3 and a molecular weight of 404.57 g/mol. Its IUPAC name is N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide
PubChem CID71470493
Molecular FormulaC24H28N2O3
Molecular Weight404.57 g/mol
Exact Mass404.29
IUPAC NameN-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide
SMILES[2H]c1[nH]c2ccccc2c(=O)c1C(=O)Nc1c([2H])c(O)c(C(C)(C)C)c([2H])c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i1D3,2D3,3D3,11D,12D,13D
InChIKeyPURKAOJPTOLRMP-HQEXPILSSA-N
XLogP5.08
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

5-amino-2-tert-butyl-3-deuterio-4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenol;N-[4-tert-butyl-3-deuterio-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide;4-oxo-1H-quinoline-3-carboxylic acid
CID 160539867
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138650069
N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138649676
N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
N-(5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 169084828
[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
CID 66675011
N-[4-[dimethyl(trideuteriomethyl)silyl]-5-hydroxy-2-[methyl-bis(trideuteriomethyl)silyl]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 161023166
N-(2,4-ditert-butyl-5-hydroxyphenyl)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 87461460
ethane;N-(2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide;propane
CID 90785095

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide (CID 71470493) is N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide is [2H]c1[nH]c2ccccc2c(=O)c1C(=O)Nc1c([2H])c(O)c(C(C)(C)C)c([2H])c1C(C([2H])([2H])[2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is PURKAOJPTOLRMP-HQEXPILSSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i1D3,2D3,3D3,11D,12D,13D.
What are the key properties of N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide?
N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 404.57 g/mol, XLogP of 5.08, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-tert-butyl-2,5-dideuterio-6-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-3-hydroxyphenyl]-2-deuterio-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 71470493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).