6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid

C20H22N2O4 — CID 119184863

IUPAC6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N(Cc2ccccc2)CC2CCOCC2)n1
InChIInChI=1S/C20H22N2O4/c23-19(17-7-4-8-18(21-17)20(24)25)22(13-15-5-2-1-3-6-15)14-16-9-11-26-12-10-16/h1-8,16H,9-14H2,(H,24,25)
InChIKeyLPMJMZLEMIBVEL-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.85
Rot. Bonds6

About 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid

6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid (PubChem CID 119184863) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
PubChem CID119184863
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(C(=O)N(Cc2ccccc2)CC2CCOCC2)n1
InChIInChI=1S/C20H22N2O4/c23-19(17-7-4-8-18(21-17)20(24)25)22(13-15-5-2-1-3-6-15)14-16-9-11-26-12-10-16/h1-8,16H,9-14H2,(H,24,25)
InChIKeyLPMJMZLEMIBVEL-UHFFFAOYSA-N
XLogP2.85
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid (CID 119184863) is 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(C(=O)N(Cc2ccccc2)CC2CCOCC2)n1.
What is the InChIKey of 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid?
The InChIKey is LPMJMZLEMIBVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-19(17-7-4-8-18(21-17)20(24)25)22(13-15-5-2-1-3-6-15)14-16-9-11-26-12-10-16/h1-8,16H,9-14H2,(H,24,25).
What are the key properties of 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid?
6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[benzyl(oxan-4-ylmethyl)carbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 119184863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).