5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one

C30H43N3O2 — CID 23219365

IUPAC5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one
SMILESCN(C)CCCNCc1cc(=O)c(OCCC2C3CC4CC(C3)CC2C4)cn1Cc1ccccc1
InChIInChI=1S/C30H43N3O2/c1-32(2)11-6-10-31-19-27-18-29(34)30(21-33(27)20-22-7-4-3-5-8-22)35-12-9-28-25-14-23-13-24(16-25)17-26(28)15-23/h3-5,7-8,18,21,23-26,28,31H,6,9-17,19-20H2,1-2H3
InChIKeyFIWDQJYTSIPHBH-UHFFFAOYSA-N
MW477.69 g/mol
LogP4.78
Rot. Bonds12

About 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one

5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one (PubChem CID 23219365) has the molecular formula C30H43N3O2 and a molecular weight of 477.69 g/mol. Its IUPAC name is 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one.

Molecular Properties

Compound Name5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one
PubChem CID23219365
Molecular FormulaC30H43N3O2
Molecular Weight477.69 g/mol
Exact Mass477.34
IUPAC Name5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one
SMILESCN(C)CCCNCc1cc(=O)c(OCCC2C3CC4CC(C3)CC2C4)cn1Cc1ccccc1
InChIInChI=1S/C30H43N3O2/c1-32(2)11-6-10-31-19-27-18-29(34)30(21-33(27)20-22-7-4-3-5-8-22)35-12-9-28-25-14-23-13-24(16-25)17-26(28)15-23/h3-5,7-8,18,21,23-26,28,31H,6,9-17,19-20H2,1-2H3
InChIKeyFIWDQJYTSIPHBH-UHFFFAOYSA-N
XLogP4.78
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one?
The IUPAC name of 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one (CID 23219365) is 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one.
What is the SMILES notation for 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one?
The canonical SMILES for 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one is CN(C)CCCNCc1cc(=O)c(OCCC2C3CC4CC(C3)CC2C4)cn1Cc1ccccc1.
What is the InChIKey of 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one?
The InChIKey is FIWDQJYTSIPHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N3O2/c1-32(2)11-6-10-31-19-27-18-29(34)30(21-33(27)20-22-7-4-3-5-8-22)35-12-9-28-25-14-23-13-24(16-25)17-26(28)15-23/h3-5,7-8,18,21,23-26,28,31H,6,9-17,19-20H2,1-2H3.
What are the key properties of 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one?
5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one has a molecular weight of 477.69 g/mol, XLogP of 4.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-adamantyl)ethoxy]-1-benzyl-2-[[3-(dimethylamino)propylamino]methyl]pyridin-4-one is sourced from PubChem (CID 23219365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).