1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C21H21NO5 — CID 58977285

IUPAC1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(O)c2)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21NO5/c1-26-20(24)19-13-22(21(25)27-14-15-6-3-2-4-7-15)11-10-18(19)16-8-5-9-17(23)12-16/h2-9,12,23H,10-11,13-14H2,1H3
InChIKeyDNWZGQCMZKEULS-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.36
Rot. Bonds4

About 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 58977285) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID58977285
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(O)c2)CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H21NO5/c1-26-20(24)19-13-22(21(25)27-14-15-6-3-2-4-7-15)11-10-18(19)16-8-5-9-17(23)12-16/h2-9,12,23H,10-11,13-14H2,1H3
InChIKeyDNWZGQCMZKEULS-UHFFFAOYSA-N
XLogP3.36
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate 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-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 58977285) is 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2cccc(O)c2)CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is DNWZGQCMZKEULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-26-20(24)19-13-22(21(25)27-14-15-6-3-2-4-7-15)11-10-18(19)16-8-5-9-17(23)12-16/h2-9,12,23H,10-11,13-14H2,1H3.
What are the key properties of 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 58977285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).