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4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid

C33H38N4O6 — CID 134210027

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid
SMILESCC(CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)O)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C33H38N4O6/c1-24(25-8-4-2-5-9-25)20-29(38)34-14-12-33(43,13-15-34)23-37-22-28(27(21-30(37)39)26-10-6-3-7-11-26)31(40)35-16-18-36(19-17-35)32(41)42/h2-11,21-22,24,43H,12-20,23H2,1H3,(H,41,42)
InChIKeyWKHLMVSHKWSJAG-UHFFFAOYSA-N
MW586.69 g/mol
LogP3.50
Rot. Bonds7

About 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid

4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid (PubChem CID 134210027) has the molecular formula C33H38N4O6 and a molecular weight of 586.69 g/mol. Its IUPAC name is 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid
PubChem CID134210027
Molecular FormulaC33H38N4O6
Molecular Weight586.69 g/mol
Exact Mass586.28
IUPAC Name4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid
SMILESCC(CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)O)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIInChI=1S/C33H38N4O6/c1-24(25-8-4-2-5-9-25)20-29(38)34-14-12-33(43,13-15-34)23-37-22-28(27(21-30(37)39)26-10-6-3-7-11-26)31(40)35-16-18-36(19-17-35)32(41)42/h2-11,21-22,24,43H,12-20,23H2,1H3,(H,41,42)
InChIKeyWKHLMVSHKWSJAG-UHFFFAOYSA-N
XLogP3.50
TPSA123.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid (CID 134210027) is 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid is CC(CC(=O)N1CCC(O)(Cn2cc(C(=O)N3CCN(C(=O)O)CC3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1.
What is the InChIKey of 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is WKHLMVSHKWSJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O6/c1-24(25-8-4-2-5-9-25)20-29(38)34-14-12-33(43,13-15-34)23-37-22-28(27(21-30(37)39)26-10-6-3-7-11-26)31(40)35-16-18-36(19-17-35)32(41)42/h2-11,21-22,24,43H,12-20,23H2,1H3,(H,41,42).
What are the key properties of 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid?
4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 586.69 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-oxo-4-phenylpyridine-3-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 134210027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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