dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C26H30FNO4 — CID 5026049

IUPACdimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C26H30FNO4/c1-31-24(29)21-13-28(15-26-10-16-7-17(11-26)9-18(8-16)12-26)14-22(25(30)32-2)23(21)19-3-5-20(27)6-4-19/h3-6,13-14,16-18,23H,7-12,15H2,1-2H3
InChIKeyKGBQUYAWWDHRJF-UHFFFAOYSA-N
MW439.53 g/mol
LogP4.56
Rot. Bonds5

About dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 5026049) has the molecular formula C26H30FNO4 and a molecular weight of 439.53 g/mol. Its IUPAC name is dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID5026049
Molecular FormulaC26H30FNO4
Molecular Weight439.53 g/mol
Exact Mass439.22
IUPAC Namedimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C26H30FNO4/c1-31-24(29)21-13-28(15-26-10-16-7-17(11-26)9-18(8-16)12-26)14-22(25(30)32-2)23(21)19-3-5-20(27)6-4-19/h3-6,13-14,16-18,23H,7-12,15H2,1-2H3
InChIKeyKGBQUYAWWDHRJF-UHFFFAOYSA-N
XLogP4.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 5026049) is dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CC23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccc(F)cc1.
What is the InChIKey of dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is KGBQUYAWWDHRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO4/c1-31-24(29)21-13-28(15-26-10-16-7-17(11-26)9-18(8-16)12-26)14-22(25(30)32-2)23(21)19-3-5-20(27)6-4-19/h3-6,13-14,16-18,23H,7-12,15H2,1-2H3.
What are the key properties of dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 439.53 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-adamantylmethyl)-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 5026049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).