dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

C28H33N3O5 — CID 17255902

IUPACdimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H33N3O5/c1-15-22(25(32)35-3)24(23(16(2)29-15)26(33)36-4)20-5-7-21(8-6-20)30-27(34)31-28-12-17-9-18(13-28)11-19(10-17)14-28/h5-8,17-19H,9-14H2,1-4H3,(H2,30,31,34)
InChIKeyRCUHACTYTZIMIG-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.03
Rot. Bonds5

About dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate

dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (PubChem CID 17255902) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
PubChem CID17255902
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Namedimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate
SMILESCOC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C28H33N3O5/c1-15-22(25(32)35-3)24(23(16(2)29-15)26(33)36-4)20-5-7-21(8-6-20)30-27(34)31-28-12-17-9-18(13-28)11-19(10-17)14-28/h5-8,17-19H,9-14H2,1-4H3,(H2,30,31,34)
InChIKeyRCUHACTYTZIMIG-UHFFFAOYSA-N
XLogP5.03
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate (CID 17255902) is dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is COC(=O)c1c(C)nc(C)c(C(=O)OC)c1-c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
The InChIKey is RCUHACTYTZIMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-15-22(25(32)35-3)24(23(16(2)29-15)26(33)36-4)20-5-7-21(8-6-20)30-27(34)31-28-12-17-9-18(13-28)11-19(10-17)14-28/h5-8,17-19H,9-14H2,1-4H3,(H2,30,31,34).
What are the key properties of dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate?
dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(1-adamantylcarbamoylamino)phenyl]-2,6-dimethylpyridine-3,5-dicarboxylate is sourced from PubChem (CID 17255902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).