4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C17H19NO4 — CID 54688845

IUPAC4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc2c(c1)C(CCN1CCC(O)=C(C(=O)O)C1)=C2
InChIInChI=1S/C17H19NO4/c1-22-13-3-2-11-8-12(14(11)9-13)4-6-18-7-5-16(19)15(10-18)17(20)21/h2-3,8-9,19H,4-7,10H2,1H3,(H,20,21)
InChIKeyIXCJTDQPHXHVST-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.54
Rot. Bonds5

About 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 54688845) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID54688845
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1ccc2c(c1)C(CCN1CCC(O)=C(C(=O)O)C1)=C2
InChIInChI=1S/C17H19NO4/c1-22-13-3-2-11-8-12(14(11)9-13)4-6-18-7-5-16(19)15(10-18)17(20)21/h2-3,8-9,19H,4-7,10H2,1H3,(H,20,21)
InChIKeyIXCJTDQPHXHVST-UHFFFAOYSA-N
XLogP2.54
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 54688845) is 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1ccc2c(c1)C(CCN1CCC(O)=C(C(=O)O)C1)=C2.
What is the InChIKey of 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is IXCJTDQPHXHVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-22-13-3-2-11-8-12(14(11)9-13)4-6-18-7-5-16(19)15(10-18)17(20)21/h2-3,8-9,19H,4-7,10H2,1H3,(H,20,21).
What are the key properties of 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenyl)ethyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 54688845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).