4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide

C33H30ClN3O5 — CID 154959596

IUPAC4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide
SMILESCOc1cn(C(Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(=O)CC1CC1
InChIInChI=1S/C33H30ClN3O5/c1-42-30-19-37(31(39)18-27(30)26-17-23(34)11-14-25(26)29(38)16-21-7-8-21)28(15-20-5-3-2-4-6-20)33(41)36-24-12-9-22(10-13-24)32(35)40/h2-6,9-14,17-19,21,28H,7-8,15-16H2,1H3,(H2,35,40)(H,36,41)
InChIKeyRYSACMHWPDJFDW-UHFFFAOYSA-N
MW584.07 g/mol
LogP5.68
Rot. Bonds11

About 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide

4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide (PubChem CID 154959596) has the molecular formula C33H30ClN3O5 and a molecular weight of 584.07 g/mol. Its IUPAC name is 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide
PubChem CID154959596
Molecular FormulaC33H30ClN3O5
Molecular Weight584.07 g/mol
Exact Mass583.19
IUPAC Name4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide
SMILESCOc1cn(C(Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(=O)CC1CC1
InChIInChI=1S/C33H30ClN3O5/c1-42-30-19-37(31(39)18-27(30)26-17-23(34)11-14-25(26)29(38)16-21-7-8-21)28(15-20-5-3-2-4-6-20)33(41)36-24-12-9-22(10-13-24)32(35)40/h2-6,9-14,17-19,21,28H,7-8,15-16H2,1H3,(H2,35,40)(H,36,41)
InChIKeyRYSACMHWPDJFDW-UHFFFAOYSA-N
XLogP5.68
TPSA120.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.07
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
[3-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]phenyl]methylcarbamic acid
CID 138687207
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 138656563
4-[[(2S)-2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(1-cyclopropylpyrazol-3-yl)propanoyl]amino]benzoic acid
CID 134323884
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
2-[4-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-N-(4-diethylphosphorylphenyl)-3-phenylpropanamide
CID 162758302
4-[[2-[4-(5-chloro-2-propanoylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-[(2-methylpropan-2-yl)oxy]butanoyl]amino]benzoic acid
CID 134323512
4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid
CID 138725074
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methylhexanoyl]amino]benzoic acid
CID 138656593
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide?
The IUPAC name of 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide (CID 154959596) is 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide.
What is the SMILES notation for 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide?
The canonical SMILES for 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide is COc1cn(C(Cc2ccccc2)C(=O)Nc2ccc(C(N)=O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(=O)CC1CC1.
What is the InChIKey of 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide?
The InChIKey is RYSACMHWPDJFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClN3O5/c1-42-30-19-37(31(39)18-27(30)26-17-23(34)11-14-25(26)29(38)16-21-7-8-21)28(15-20-5-3-2-4-6-20)33(41)36-24-12-9-22(10-13-24)32(35)40/h2-6,9-14,17-19,21,28H,7-8,15-16H2,1H3,(H2,35,40)(H,36,41).
What are the key properties of 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide?
4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide has a molecular weight of 584.07 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide is sourced from PubChem (CID 154959596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).