1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid

C14H17NO4 — CID 117003208

IUPAC1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCOc1ccc(N2CC=C(C(=O)O)CC2)cc1OC
InChIInChI=1S/C14H17NO4/c1-18-12-4-3-11(9-13(12)19-2)15-7-5-10(6-8-15)14(16)17/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyLYWUPNRBOVTFQE-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.92
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid

1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid (PubChem CID 117003208) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
PubChem CID117003208
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid
SMILESCOc1ccc(N2CC=C(C(=O)O)CC2)cc1OC
InChIInChI=1S/C14H17NO4/c1-18-12-4-3-11(9-13(12)19-2)15-7-5-10(6-8-15)14(16)17/h3-5,9H,6-8H2,1-2H3,(H,16,17)
InChIKeyLYWUPNRBOVTFQE-UHFFFAOYSA-N
XLogP1.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
1-(3,4-dimethoxyphenyl)-4-methylpiperazine
CID 21363782
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 4740944
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
1-(3,4-dimethoxyphenyl)piperazine;dihydrochloride
CID 22625407
(NZ)-N-[1-(3,4-dimethoxyphenyl)-3-methylpiperidin-4-ylidene]hydroxylamine
CID 22308113
(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7378519
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid (CID 117003208) is 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid is COc1ccc(N2CC=C(C(=O)O)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
The InChIKey is LYWUPNRBOVTFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-12-4-3-11(9-13(12)19-2)15-7-5-10(6-8-15)14(16)17/h3-5,9H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid?
1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridine-4-carboxylic acid is sourced from PubChem (CID 117003208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).