4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid

C31H32ClN3O6 — CID 123955765

IUPAC4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid
SMILESCOc1cn(C(CC2CCC(OC)CC2)C(=O)CNc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C31H32ClN3O6/c1-40-24-11-3-19(4-12-24)13-27(28(36)17-34-23-9-6-20(7-10-23)31(38)39)35-18-29(41-2)26(15-30(35)37)25-14-22(32)8-5-21(25)16-33/h5-10,14-15,18-19,24,27,34H,3-4,11-13,17H2,1-2H3,(H,38,39)
InChIKeyJJYHNTZRUCXQHR-UHFFFAOYSA-N
MW578.07 g/mol
LogP5.56
Rot. Bonds11

About 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid

4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid (PubChem CID 123955765) has the molecular formula C31H32ClN3O6 and a molecular weight of 578.07 g/mol. Its IUPAC name is 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid
PubChem CID123955765
Molecular FormulaC31H32ClN3O6
Molecular Weight578.07 g/mol
Exact Mass577.20
IUPAC Name4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid
SMILESCOc1cn(C(CC2CCC(OC)CC2)C(=O)CNc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C31H32ClN3O6/c1-40-24-11-3-19(4-12-24)13-27(28(36)17-34-23-9-6-20(7-10-23)31(38)39)35-18-29(41-2)26(15-30(35)37)25-14-22(32)8-5-21(25)16-33/h5-10,14-15,18-19,24,27,34H,3-4,11-13,17H2,1-2H3,(H,38,39)
InChIKeyJJYHNTZRUCXQHR-UHFFFAOYSA-N
XLogP5.56
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.07
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950
4-chloro-2-[5-methoxy-1-[1-(4-methoxycyclohexyl)propan-2-yl]-2-oxo-4-pyridinyl]benzonitrile
CID 152716565
4-[[(2S)-2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-propan-2-yloxybutanoyl]amino]benzoic acid
CID 122550214
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methyl-2-oxohexyl]benzoic acid
CID 148908170
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
CID 149365728
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-(oxolan-3-yl)butyl]benzoate
CID 158778319
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-ethoxy-2-oxopropyl]benzoic acid
CID 159466977
4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-[1-(trifluoromethyl)cyclobutyl]butyl]benzoic acid
CID 160626603
tert-butyl 4-[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2,2-difluorocyclopropyl)-2-oxobutyl]benzoate
CID 148619956
4-[3-[4-(5-chloro-2-cyanophenyl)-5-ethoxy-2-oxo-1-pyridinyl]-2-oxobutyl]benzoic acid
CID 160551023
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid?
The IUPAC name of 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid (CID 123955765) is 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid is COc1cn(C(CC2CCC(OC)CC2)C(=O)CNc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid?
The InChIKey is JJYHNTZRUCXQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClN3O6/c1-40-24-11-3-19(4-12-24)13-27(28(36)17-34-23-9-6-20(7-10-23)31(38)39)35-18-29(41-2)26(15-30(35)37)25-14-22(32)8-5-21(25)16-33/h5-10,14-15,18-19,24,27,34H,3-4,11-13,17H2,1-2H3,(H,38,39).
What are the key properties of 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid?
4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid has a molecular weight of 578.07 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid is sourced from PubChem (CID 123955765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).