4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid

C27H25ClN2O6 — CID 149365728

IUPAC4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
SMILESCOc1cn(C(C[C@@H](C)OC)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H25ClN2O6/c1-16(35-2)10-23(24(31)11-17-4-6-18(7-5-17)27(33)34)30-15-25(36-3)22(13-26(30)32)21-12-20(28)9-8-19(21)14-29/h4-9,12-13,15-16,23H,10-11H2,1-3H3,(H,33,34)/t16-,23?/m1/s1
InChIKeyYIURPVSSXHGPFM-ADRQNKRLSA-N
MW508.96 g/mol
LogP4.53
Rot. Bonds10

About 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid

4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid (PubChem CID 149365728) has the molecular formula C27H25ClN2O6 and a molecular weight of 508.96 g/mol. Its IUPAC name is 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid.

Molecular Properties

Compound Name4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
PubChem CID149365728
Molecular FormulaC27H25ClN2O6
Molecular Weight508.96 g/mol
Exact Mass508.14
IUPAC Name4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid
SMILESCOc1cn(C(C[C@@H](C)OC)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N
InChIInChI=1S/C27H25ClN2O6/c1-16(35-2)10-23(24(31)11-17-4-6-18(7-5-17)27(33)34)30-15-25(36-3)22(13-26(30)32)21-12-20(28)9-8-19(21)14-29/h4-9,12-13,15-16,23H,10-11H2,1-3H3,(H,33,34)/t16-,23?/m1/s1
InChIKeyYIURPVSSXHGPFM-ADRQNKRLSA-N
XLogP4.53
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid?
The IUPAC name of 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid (CID 149365728) is 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid.
What is the SMILES notation for 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid?
The canonical SMILES for 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid is COc1cn(C(C[C@@H](C)OC)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid?
The InChIKey is YIURPVSSXHGPFM-ADRQNKRLSA-N. The full InChI is InChI=1S/C27H25ClN2O6/c1-16(35-2)10-23(24(31)11-17-4-6-18(7-5-17)27(33)34)30-15-25(36-3)22(13-26(30)32)21-12-20(28)9-8-19(21)14-29/h4-9,12-13,15-16,23H,10-11H2,1-3H3,(H,33,34)/t16-,23?/m1/s1.
What are the key properties of 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid?
4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid has a molecular weight of 508.96 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R)-3-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-5-methoxy-2-oxohexyl]benzoic acid is sourced from PubChem (CID 149365728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).