4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid

C30H25ClN2O6 — CID 147899049

IUPAC4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid
SMILESCOc1cn([C@@H](Cc2ccccn2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C30H25ClN2O6/c1-18(34)23-11-10-21(31)14-24(23)25-16-29(36)33(17-28(25)39-2)26(15-22-5-3-4-12-32-22)27(35)13-19-6-8-20(9-7-19)30(37)38/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,37,38)/t26-/m0/s1
InChIKeyIDXCOOBOWNCZAY-SANMLTNESA-N
MW544.99 g/mol
LogP5.07
Rot. Bonds10

About 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid

4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid (PubChem CID 147899049) has the molecular formula C30H25ClN2O6 and a molecular weight of 544.99 g/mol. Its IUPAC name is 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid
PubChem CID147899049
Molecular FormulaC30H25ClN2O6
Molecular Weight544.99 g/mol
Exact Mass544.14
IUPAC Name4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid
SMILESCOc1cn([C@@H](Cc2ccccn2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C30H25ClN2O6/c1-18(34)23-11-10-21(31)14-24(23)25-16-29(36)33(17-28(25)39-2)26(15-22-5-3-4-12-32-22)27(35)13-19-6-8-20(9-7-19)30(37)38/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,37,38)/t26-/m0/s1
InChIKeyIDXCOOBOWNCZAY-SANMLTNESA-N
XLogP5.07
TPSA115.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid (CID 147899049) is 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid is COc1cn([C@@H](Cc2ccccn2)C(=O)Cc2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid?
The InChIKey is IDXCOOBOWNCZAY-SANMLTNESA-N. The full InChI is InChI=1S/C30H25ClN2O6/c1-18(34)23-11-10-21(31)14-24(23)25-16-29(36)33(17-28(25)39-2)26(15-22-5-3-4-12-32-22)27(35)13-19-6-8-20(9-7-19)30(37)38/h3-12,14,16-17,26H,13,15H2,1-2H3,(H,37,38)/t26-/m0/s1.
What are the key properties of 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid?
4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid has a molecular weight of 544.99 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-2-oxo-4-pyridin-2-ylbutyl]benzoic acid is sourced from PubChem (CID 147899049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).