5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid

C23H30N2O4 — CID 71521892

IUPAC5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(CCCCCCCCCCc2ccc(C(=O)O)nc2)cn1
InChIInChI=1S/C23H30N2O4/c1-29-23(28)21-15-13-19(17-25-21)11-9-7-5-3-2-4-6-8-10-18-12-14-20(22(26)27)24-16-18/h12-17H,2-11H2,1H3,(H,26,27)
InChIKeyCXLUZXYNRSVBKX-UHFFFAOYSA-N
MW398.50 g/mol
LogP4.87
Rot. Bonds13

About 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid

5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid (PubChem CID 71521892) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid
PubChem CID71521892
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid
SMILESCOC(=O)c1ccc(CCCCCCCCCCc2ccc(C(=O)O)nc2)cn1
InChIInChI=1S/C23H30N2O4/c1-29-23(28)21-15-13-19(17-25-21)11-9-7-5-3-2-4-6-8-10-18-12-14-20(22(26)27)24-16-18/h12-17H,2-11H2,1H3,(H,26,27)
InChIKeyCXLUZXYNRSVBKX-UHFFFAOYSA-N
XLogP4.87
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid (CID 71521892) is 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid is COC(=O)c1ccc(CCCCCCCCCCc2ccc(C(=O)O)nc2)cn1.
What is the InChIKey of 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid?
The InChIKey is CXLUZXYNRSVBKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-29-23(28)21-15-13-19(17-25-21)11-9-7-5-3-2-4-6-8-10-18-12-14-20(22(26)27)24-16-18/h12-17H,2-11H2,1H3,(H,26,27).
What are the key properties of 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid?
5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid has a molecular weight of 398.50 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-(6-methoxycarbonyl-3-pyridinyl)decyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71521892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).