3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one

C34H49N3O6 — CID 122220923

IUPAC3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one
SMILESO=c1ccn(CCCCCCC(CCCCCCn2ccc(=O)c(O)c2)CCCCCCn2ccc(=O)c(O)c2)cc1O
InChIInChI=1S/C34H49N3O6/c38-29-16-22-35(25-32(29)41)19-10-4-1-7-13-28(14-8-2-5-11-20-36-23-17-30(39)33(42)26-36)15-9-3-6-12-21-37-24-18-31(40)34(43)27-37/h16-18,22-28,41-43H,1-15,19-21H2
InChIKeyFNUZKHYVFOQVLC-UHFFFAOYSA-N
MW595.78 g/mol
LogP6.16
Rot. Bonds21

About 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one

3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one (PubChem CID 122220923) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one.

Molecular Properties

Compound Name3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one
PubChem CID122220923
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
IUPAC Name3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one
SMILESO=c1ccn(CCCCCCC(CCCCCCn2ccc(=O)c(O)c2)CCCCCCn2ccc(=O)c(O)c2)cc1O
InChIInChI=1S/C34H49N3O6/c38-29-16-22-35(25-32(29)41)19-10-4-1-7-13-28(14-8-2-5-11-20-36-23-17-30(39)33(42)26-36)15-9-3-6-12-21-37-24-18-31(40)34(43)27-37/h16-18,22-28,41-43H,1-15,19-21H2
InChIKeyFNUZKHYVFOQVLC-UHFFFAOYSA-N
XLogP6.16
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.78
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

CID 10816024
CID 10816024
1-(2-aminoethyl)-3-hydroxypyridin-4-one;dihydrochloride
CID 56842542
ethane;1-ethyl-3-hydroxypyridin-4-one
CID 168951321
2-amino-3-(3-hydroxy-4-oxo-1-pyridinyl)propanoic acid;iron
CID 67948493
3-amino-1-heptylpyridin-4-one
CID 82990837
1-(5-bromopentyl)-3-nitropyridin-4-one
CID 82992283
2,2,2-trifluoro-1-[1-(6-hydroxyhexyl)pyrrol-3-yl]ethanone
CID 107705749
methyl 1-tetradecylpyrrole-3-carboxylate
CID 155368040
1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 79106201
1-(4-hydroxypentyl)pyridin-4-one
CID 62880846
6-[3-(hydroxymethyl)pyrrol-1-yl]hexan-1-ol
CID 107705762
3-nitro-1-(4-sulfanylbutyl)pyridin-4-one
CID 82993985

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one?
The IUPAC name of 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one (CID 122220923) is 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one.
What is the SMILES notation for 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one?
The canonical SMILES for 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one is O=c1ccn(CCCCCCC(CCCCCCn2ccc(=O)c(O)c2)CCCCCCn2ccc(=O)c(O)c2)cc1O.
What is the InChIKey of 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one?
The InChIKey is FNUZKHYVFOQVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O6/c38-29-16-22-35(25-32(29)41)19-10-4-1-7-13-28(14-8-2-5-11-20-36-23-17-30(39)33(42)26-36)15-9-3-6-12-21-37-24-18-31(40)34(43)27-37/h16-18,22-28,41-43H,1-15,19-21H2.
What are the key properties of 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one?
3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one has a molecular weight of 595.78 g/mol, XLogP of 6.16, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-[13-(3-hydroxy-4-oxo-1-pyridinyl)-7-[6-(3-hydroxy-4-oxo-1-pyridinyl)hexyl]tridecyl]pyridin-4-one is sourced from PubChem (CID 122220923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).