3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid

C13H18N2O2 — CID 22561841

IUPAC3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C1=CCN(C)CC1
InChIInChI=1S/C13H18N2O2/c1-8-11(9(2)14-12(8)13(16)17)10-4-6-15(3)7-5-10/h4,14H,5-7H2,1-3H3,(H,16,17)
InChIKeyMHFXEPKLMYGATM-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.05
Rot. Bonds2

About 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid

3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid (PubChem CID 22561841) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
PubChem CID22561841
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C)c1C1=CCN(C)CC1
InChIInChI=1S/C13H18N2O2/c1-8-11(9(2)14-12(8)13(16)17)10-4-6-15(3)7-5-10/h4,14H,5-7H2,1-3H3,(H,16,17)
InChIKeyMHFXEPKLMYGATM-UHFFFAOYSA-N
XLogP2.05
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid (CID 22561841) is 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C)c1C1=CCN(C)CC1.
What is the InChIKey of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
The InChIKey is MHFXEPKLMYGATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-8-11(9(2)14-12(8)13(16)17)10-4-6-15(3)7-5-10/h4,14H,5-7H2,1-3H3,(H,16,17).
What are the key properties of 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid?
3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22561841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).