2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide

C36H34N4O3 — CID 71449293

IUPAC2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C36H34N4O3/c1-36(2,3)27-18-14-23(15-19-27)28-12-8-9-13-29(28)34(42)39-31-21-17-25-22-26(16-20-30(25)38-31)33(41)40-32(35(43)37-4)24-10-6-5-7-11-24/h5-22,32H,1-4H3,(H,37,43)(H,40,41)(H,38,39,42)/t32-/m0/s1
InChIKeyWPEJEZGARGUIGX-YTTGMZPUSA-N
MW570.69 g/mol
LogP6.67
Rot. Bonds7

About 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide

2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide (PubChem CID 71449293) has the molecular formula C36H34N4O3 and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide
PubChem CID71449293
Molecular FormulaC36H34N4O3
Molecular Weight570.69 g/mol
Exact Mass570.26
IUPAC Name2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide
SMILESCNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1
InChIInChI=1S/C36H34N4O3/c1-36(2,3)27-18-14-23(15-19-27)28-12-8-9-13-29(28)34(42)39-31-21-17-25-22-26(16-20-30(25)38-31)33(41)40-32(35(43)37-4)24-10-6-5-7-11-24/h5-22,32H,1-4H3,(H,37,43)(H,40,41)(H,38,39,42)/t32-/m0/s1
InChIKeyWPEJEZGARGUIGX-YTTGMZPUSA-N
XLogP6.67
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The IUPAC name of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide (CID 71449293) is 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The canonical SMILES for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide is CNC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(C)(C)C)cc3)ccc2c1)c1ccccc1.
What is the InChIKey of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
The InChIKey is WPEJEZGARGUIGX-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-36(2,3)27-18-14-23(15-19-27)28-12-8-9-13-29(28)34(42)39-31-21-17-25-22-26(16-20-30(25)38-31)33(41)40-32(35(43)37-4)24-10-6-5-7-11-24/h5-22,32H,1-4H3,(H,37,43)(H,40,41)(H,38,39,42)/t32-/m0/s1.
What are the key properties of 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide?
2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide has a molecular weight of 570.69 g/mol, XLogP of 6.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-tert-butylphenyl)benzoyl]amino]-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]quinoline-6-carboxamide is sourced from PubChem (CID 71449293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).