1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol

C23H22N2O4 — CID 137307121

IUPAC1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESCc1ccc(O)c(-c2cc(-c3cccc4c3OCO4)cc(N3CCC(O)C3)n2)c1
InChIInChI=1S/C23H22N2O4/c1-14-5-6-20(27)18(9-14)19-10-15(11-22(24-19)25-8-7-16(26)12-25)17-3-2-4-21-23(17)29-13-28-21/h2-6,9-11,16,26-27H,7-8,12-13H2,1H3
InChIKeyCLGUDZCNEKWTHG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.73
Rot. Bonds3

About 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol

1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 137307121) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol
PubChem CID137307121
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESCc1ccc(O)c(-c2cc(-c3cccc4c3OCO4)cc(N3CCC(O)C3)n2)c1
InChIInChI=1S/C23H22N2O4/c1-14-5-6-20(27)18(9-14)19-10-15(11-22(24-19)25-8-7-16(26)12-25)17-3-2-4-21-23(17)29-13-28-21/h2-6,9-11,16,26-27H,7-8,12-13H2,1H3
InChIKeyCLGUDZCNEKWTHG-UHFFFAOYSA-N
XLogP3.73
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol 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-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol (CID 137307121) is 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol is Cc1ccc(O)c(-c2cc(-c3cccc4c3OCO4)cc(N3CCC(O)C3)n2)c1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is CLGUDZCNEKWTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-14-5-6-20(27)18(9-14)19-10-15(11-22(24-19)25-8-7-16(26)12-25)17-3-2-4-21-23(17)29-13-28-21/h2-6,9-11,16,26-27H,7-8,12-13H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol?
1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 390.44 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-4-yl)-6-(2-hydroxy-5-methylphenyl)-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 137307121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).