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

C20H25N3O2 — CID 70077449

IUPAC1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1cccn1C
InChIInChI=1S/C20H25N3O2/c1-21-11-5-9-18(21)17(19-10-6-12-22(19)2)8-4-14-23-13-3-7-16(15-23)20(24)25/h5-12H,3-4,13-15H2,1-2H3,(H,24,25)
InChIKeyQMALZARTEUWLHR-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.90
Rot. Bonds6

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

1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 70077449) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID70077449
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1cccn1C
InChIInChI=1S/C20H25N3O2/c1-21-11-5-9-18(21)17(19-10-6-12-22(19)2)8-4-14-23-13-3-7-16(15-23)20(24)25/h5-12H,3-4,13-15H2,1-2H3,(H,24,25)
InChIKeyQMALZARTEUWLHR-UHFFFAOYSA-N
XLogP2.90
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 70077449) is 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cn1cccc1C(=CCCN1CCC=C(C(=O)O)C1)c1cccn1C.
What is the InChIKey of 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is QMALZARTEUWLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-21-11-5-9-18(21)17(19-10-6-12-22(19)2)8-4-14-23-13-3-7-16(15-23)20(24)25/h5-12H,3-4,13-15H2,1-2H3,(H,24,25).
What are the key properties of 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid?
1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 339.44 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(1-methylpyrrol-2-yl)but-3-enyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 70077449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).