1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid

C18H22N2O4 — CID 168867153

IUPAC1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)O)C1
InChIInChI=1S/C18H22N2O4/c1-11-15(17(21)22)10-16(18(23)24-5)12(2)20(11)14-8-6-13(7-9-14)19(3)4/h6-9H,10H2,1-5H3,(H,21,22)
InChIKeyNALLJJNTRFMIOC-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid

1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid (PubChem CID 168867153) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
PubChem CID168867153
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)O)C1
InChIInChI=1S/C18H22N2O4/c1-11-15(17(21)22)10-16(18(23)24-5)12(2)20(11)14-8-6-13(7-9-14)19(3)4/h6-9H,10H2,1-5H3,(H,21,22)
InChIKeyNALLJJNTRFMIOC-UHFFFAOYSA-N
XLogP2.77
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid (CID 168867153) is 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)O)C1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
The InChIKey is NALLJJNTRFMIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11-15(17(21)22)10-16(18(23)24-5)12(2)20(11)14-8-6-13(7-9-14)19(3)4/h6-9H,10H2,1-5H3,(H,21,22).
What are the key properties of 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid?
1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-5-methoxycarbonyl-2,6-dimethyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 168867153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).