1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one

C18H23NO — CID 23355088

IUPAC1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-2,5,12,14-16H,3-4,6-11H2
InChIKeySMCSZHFWDJGFJK-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.80
Rot. Bonds4

About 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one

1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one (PubChem CID 23355088) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
PubChem CID23355088
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one
SMILESO=C(CCc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-2,5,12,14-16H,3-4,6-11H2
InChIKeySMCSZHFWDJGFJK-UHFFFAOYSA-N
XLogP3.80
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one?
The IUPAC name of 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one (CID 23355088) is 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one is O=C(CCc1cccnc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one?
The InChIKey is SMCSZHFWDJGFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-2,5,12,14-16H,3-4,6-11H2.
What are the key properties of 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one?
1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one has a molecular weight of 269.39 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 23355088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).