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

C48H58N4O7 — CID 160539867

IUPAC5-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
SMILESO=C(O)c1c[nH]c2ccccc2c1=O.[2H]c1c(C(C)(C)C)c(O)cc(N)c1C(C)(C)C([2H])([2H])[2H].[2H]c1c(C(C)(C)C)c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c1C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C24H28N2O3.C14H23NO.C10H7NO3/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;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h7-13,27H,1-6H3,(H,25,28)(H,26,29);7-8,16H,15H2,1-6H3;1-5H,(H,11,12)(H,13,14)/i1D3,2D3,11D;1D3,7D;
InChIKeyQWQIPKFPEIYPOG-SGOGIZHPSA-N
MW814.08 g/mol
LogP9.88
Rot. Bonds3

About 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

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 (PubChem CID 160539867) has the molecular formula C48H58N4O7 and a molecular weight of 814.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID160539867
Molecular FormulaC48H58N4O7
Molecular Weight814.08 g/mol
Exact Mass813.50
IUPAC Name5-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
SMILESO=C(O)c1c[nH]c2ccccc2c1=O.[2H]c1c(C(C)(C)C)c(O)cc(N)c1C(C)(C)C([2H])([2H])[2H].[2H]c1c(C(C)(C)C)c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c1C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C24H28N2O3.C14H23NO.C10H7NO3/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;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h7-13,27H,1-6H3,(H,25,28)(H,26,29);7-8,16H,15H2,1-6H3;1-5H,(H,11,12)(H,13,14)/i1D3,2D3,11D;1D3,7D;
InChIKeyQWQIPKFPEIYPOG-SGOGIZHPSA-N
XLogP9.88
TPSA198.60 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.08
LogP ≤ 59.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1c[nH]c2ccccc2c1=O.[2H]c1c(C(C)(C)C)c(O)cc(N)c1C(C)(C)C([2H])([2H])[2H].[2H]c1c(C(C)(C)C)c(O)cc(NC(=O)c2c[nH]c3ccccc3c2=O)c1C(C)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of 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?
The InChIKey is QWQIPKFPEIYPOG-SGOGIZHPSA-N. The full InChI is InChI=1S/C24H28N2O3.C14H23NO.C10H7NO3/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;1-13(2,3)9-7-10(14(4,5)6)12(16)8-11(9)15;12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h7-13,27H,1-6H3,(H,25,28)(H,26,29);7-8,16H,15H2,1-6H3;1-5H,(H,11,12)(H,13,14)/i1D3,2D3,11D;1D3,7D;.
What are the key properties of 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?
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 has a molecular weight of 814.08 g/mol, XLogP of 9.88, 3 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160539867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).