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

C21H25ClN2O2 — CID 67869117

IUPAC1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.Cn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C21H24N2O2.ClH/c1-22-13-7-12-20(22)19(17-8-3-2-4-9-17)11-6-15-23-14-5-10-18(16-23)21(24)25;/h2-4,7-13H,5-6,14-16H2,1H3,(H,24,25);1H
InChIKeyZEUXGNDNEDPRFR-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.99
Rot. Bonds6

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

1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (PubChem CID 67869117) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
PubChem CID67869117
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride
SMILESCl.Cn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C21H24N2O2.ClH/c1-22-13-7-12-20(22)19(17-8-3-2-4-9-17)11-6-15-23-14-5-10-18(16-23)21(24)25;/h2-4,7-13H,5-6,14-16H2,1H3,(H,24,25);1H
InChIKeyZEUXGNDNEDPRFR-UHFFFAOYSA-N
XLogP3.99
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride (CID 67869117) is 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is Cl.Cn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1ccccc1.
What is the InChIKey of 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
The InChIKey is ZEUXGNDNEDPRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c1-22-13-7-12-20(22)19(17-8-3-2-4-9-17)11-6-15-23-14-5-10-18(16-23)21(24)25;/h2-4,7-13H,5-6,14-16H2,1H3,(H,24,25);1H.
What are the key properties of 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride?
1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrrol-2-yl)-4-phenylbut-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 67869117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).