1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

C24H27NO5 — CID 59177621

IUPAC1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-14-19(22(27)29-4)21(20(26)15-25)18-12-8-11-17(13-18)16-9-6-5-7-10-16/h5-13,20,26H,14-15H2,1-4H3
InChIKeyFEBBFJLLXPAWKG-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.89
Rot. Bonds3

About 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate

1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (PubChem CID 59177621) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
PubChem CID59177621
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
SMILESCOC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-14-19(22(27)29-4)21(20(26)15-25)18-12-8-11-17(13-18)16-9-6-5-7-10-16/h5-13,20,26H,14-15H2,1-4H3
InChIKeyFEBBFJLLXPAWKG-UHFFFAOYSA-N
XLogP3.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate (CID 59177621) is 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is COC(=O)C1=C(c2cccc(-c3ccccc3)c2)C(O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
The InChIKey is FEBBFJLLXPAWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO5/c1-24(2,3)30-23(28)25-14-19(22(27)29-4)21(20(26)15-25)18-12-8-11-17(13-18)16-9-6-5-7-10-16/h5-13,20,26H,14-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate?
1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 5-O-methyl 3-hydroxy-4-(3-phenylphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate is sourced from PubChem (CID 59177621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).