2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid

C23H25NO7 — CID 151724918

IUPAC2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid
SMILESCc1cncc(C(=O)C(CCCCC(=O)O)(C(=O)O)C(=O)COCc2ccccc2)c1
InChIInChI=1S/C23H25NO7/c1-16-11-18(13-24-12-16)21(28)23(22(29)30,10-6-5-9-20(26)27)19(25)15-31-14-17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3,(H,26,27)(H,29,30)
InChIKeyRJJHURCTSBIZKO-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.07
Rot. Bonds13

About 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid

2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid (PubChem CID 151724918) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid.

Molecular Properties

Compound Name2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid
PubChem CID151724918
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid
SMILESCc1cncc(C(=O)C(CCCCC(=O)O)(C(=O)O)C(=O)COCc2ccccc2)c1
InChIInChI=1S/C23H25NO7/c1-16-11-18(13-24-12-16)21(28)23(22(29)30,10-6-5-9-20(26)27)19(25)15-31-14-17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3,(H,26,27)(H,29,30)
InChIKeyRJJHURCTSBIZKO-UHFFFAOYSA-N
XLogP3.07
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-acetyl-2-(5-methylpyridine-3-carbonyl)pentanedioic acid
CID 151928685
1-(5-methyl-3-pyridinyl)-4-phenylbutan-1-one
CID 105093184
2-hydroxy-2-methyl-3-oxo-4-phenylmethoxybutanoic acid
CID 175175859
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
5-(3-phenylmethoxypropanoylamino)pentanoic acid
CID 119234260
1-amino-2,2-dimethyl-5-phenylmethoxypentan-3-one
CID 130537598
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
CID 129255792
4-[(2-phenylmethoxyacetyl)amino]butanoic acid
CID 43239307
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
1-(5-methyl-3-pyridinyl)-3-pyridin-3-ylpropan-1-one
CID 105122781
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373

Frequently Asked Questions

What is the IUPAC name of 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid?
The IUPAC name of 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid (CID 151724918) is 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid.
What is the SMILES notation for 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid?
The canonical SMILES for 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid is Cc1cncc(C(=O)C(CCCCC(=O)O)(C(=O)O)C(=O)COCc2ccccc2)c1.
What is the InChIKey of 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid?
The InChIKey is RJJHURCTSBIZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-16-11-18(13-24-12-16)21(28)23(22(29)30,10-6-5-9-20(26)27)19(25)15-31-14-17-7-3-2-4-8-17/h2-4,7-8,11-13H,5-6,9-10,14-15H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid?
2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid has a molecular weight of 427.45 g/mol, XLogP of 3.07, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylpyridine-3-carbonyl)-2-(2-phenylmethoxyacetyl)heptanedioic acid is sourced from PubChem (CID 151724918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).