dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate

C28H35NO5 — CID 2927192

IUPACdimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C
InChIInChI=1S/C28H35NO5/c1-17(2)34-24-8-6-5-7-21(24)25-22(26(30)32-3)15-29(16-23(25)27(31)33-4)28-12-18-9-19(13-28)11-20(10-18)14-28/h5-8,15-20,25H,9-14H2,1-4H3
InChIKeySKBNLQYGYRBVQE-UHFFFAOYSA-N
MW465.59 g/mol
LogP4.96
Rot. Bonds6

About dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2927192) has the molecular formula C28H35NO5 and a molecular weight of 465.59 g/mol. Its IUPAC name is dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2927192
Molecular FormulaC28H35NO5
Molecular Weight465.59 g/mol
Exact Mass465.25
IUPAC Namedimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C
InChIInChI=1S/C28H35NO5/c1-17(2)34-24-8-6-5-7-21(24)25-22(26(30)32-3)15-29(16-23(25)27(31)33-4)28-12-18-9-19(13-28)11-20(10-18)14-28/h5-8,15-20,25H,9-14H2,1-4H3
InChIKeySKBNLQYGYRBVQE-UHFFFAOYSA-N
XLogP4.96
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 2927192) is dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(C23CC4CC(CC(C4)C2)C3)C=C(C(=O)OC)C1c1ccccc1OC(C)C.
What is the InChIKey of dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is SKBNLQYGYRBVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO5/c1-17(2)34-24-8-6-5-7-21(24)25-22(26(30)32-3)15-29(16-23(25)27(31)33-4)28-12-18-9-19(13-28)11-20(10-18)14-28/h5-8,15-20,25H,9-14H2,1-4H3.
What are the key properties of dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 465.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2927192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).