1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

C20H23N3O2 — CID 67702536

IUPAC1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCn1cncc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-22-15-21-13-19(22)18(16-7-3-2-4-8-16)10-6-12-23-11-5-9-17(14-23)20(24)25/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,24,25)
InChIKeyRULMWUCFECEZAS-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.96
Rot. Bonds6

About 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid

1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 67702536) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID67702536
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCn1cncc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C20H23N3O2/c1-22-15-21-13-19(22)18(16-7-3-2-4-8-16)10-6-12-23-11-5-9-17(14-23)20(24)25/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,24,25)
InChIKeyRULMWUCFECEZAS-UHFFFAOYSA-N
XLogP2.96
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 67702536) is 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cn1cncc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1.
What is the InChIKey of 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is RULMWUCFECEZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-22-15-21-13-19(22)18(16-7-3-2-4-8-16)10-6-12-23-11-5-9-17(14-23)20(24)25/h2-4,7-10,13,15H,5-6,11-12,14H2,1H3,(H,24,25).
What are the key properties of 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 337.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylimidazol-4-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 67702536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).