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 Name | 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid |
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| PubChem CID | 123955765 |
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| Molecular Formula | C31H32ClN3O6 |
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| Molecular Weight | 578.07 g/mol |
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| Exact Mass | 577.20 |
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| IUPAC Name | 4-[[3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methoxycyclohexyl)-2-oxobutyl]amino]benzoic acid |
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| SMILES | COc1cn(C(CC2CCC(OC)CC2)C(=O)CNc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N |
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| InChI | 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) |
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| InChIKey | JJYHNTZRUCXQHR-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 130.65 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 578.07 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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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).