N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide

C29H27ClN2O4 — CID 152823113

IUPACN-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
SMILESCC(C)(O)CCC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C29H27ClN2O4/c1-29(2,36)15-14-26(33)19-8-10-20(11-9-19)28(35)31-17-21-18-32(23-6-4-3-5-7-23)25-16-22(30)12-13-24(25)27(21)34/h3-13,16,18,36H,14-15,17H2,1-2H3,(H,31,35)
InChIKeySUHGQGHEPCFWDX-UHFFFAOYSA-N
MW503.00 g/mol
LogP5.31
Rot. Bonds8

About N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide

N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide (PubChem CID 152823113) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
PubChem CID152823113
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC NameN-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide
SMILESCC(C)(O)CCC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C29H27ClN2O4/c1-29(2,36)15-14-26(33)19-8-10-20(11-9-19)28(35)31-17-21-18-32(23-6-4-3-5-7-23)25-16-22(30)12-13-24(25)27(21)34/h3-13,16,18,36H,14-15,17H2,1-2H3,(H,31,35)
InChIKeySUHGQGHEPCFWDX-UHFFFAOYSA-N
XLogP5.31
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-methoxypyridine-3-carboxamide
CID 71208877
3-chloro-N-[(7-methoxy-4-oxo-1-phenylquinolin-3-yl)methyl]benzamide
CID 141352866
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3H-indene-5-carboxamide
CID 147835638
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-(4-methylsulfonylpiperidin-1-yl)pyridine-3-carboxamide
CID 71217358
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-1-[(3-methoxyphenyl)methyl]-2-oxopyridine-4-carboxamide
CID 71217344
tert-butyl 5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71209027
tert-butyl (1S,4S)-5-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 71208393
tert-butyl 8-[5-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methylcarbamoyl]-2-pyridinyl]-5,8-diazatricyclo[4.2.0.01,3]octane-5-carboxylate
CID 71230433
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71208229
6-(2-methoxyethylamino)-N-[(7-methyl-4-oxo-1-phenylquinolin-3-yl)methyl]pyridine-3-carboxamide
CID 123565135
6-(4-aminopiperidin-1-yl)pyridine-3-carboxylic acid;N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxamide
CID 159189130
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-(5-hydroxy-5,7-dimethyl-2-tricyclo[5.2.1.03,9]dec-3-enyl)urea
CID 123428318

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide?
The IUPAC name of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide (CID 152823113) is N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide?
The canonical SMILES for N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide is CC(C)(O)CCC(=O)c1ccc(C(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide?
The InChIKey is SUHGQGHEPCFWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-29(2,36)15-14-26(33)19-8-10-20(11-9-19)28(35)31-17-21-18-32(23-6-4-3-5-7-23)25-16-22(30)12-13-24(25)27(21)34/h3-13,16,18,36H,14-15,17H2,1-2H3,(H,31,35).
What are the key properties of N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide?
N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide has a molecular weight of 503.00 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(4-hydroxy-4-methylpentanoyl)benzamide is sourced from PubChem (CID 152823113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).