1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one

C18H21NO — CID 3107899

IUPAC1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2
InChIKeyKGUFQIMIYFOJOF-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.88
Rot. Bonds3

About 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one

1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 3107899) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID3107899
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one
SMILESO=C(C=Cc1cccnc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2
InChIKeyKGUFQIMIYFOJOF-UHFFFAOYSA-N
XLogP3.88
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one;iodomethane
CID 126467817
(2E)-1-(1-adamantyl)-5-phenylpenta-2,4-dien-1-one
CID 20763924
(E)-1-cyclopropyl-3-pyridin-3-ylprop-2-en-1-one
CID 19558824
(E)-1-(1-adamantyl)-3-(2-bromophenyl)prop-2-en-1-one
CID 19571273
sodium (E)-3-pyridin-3-ylprop-2-enoate
CID 23685130
1-(1-adamantyl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 72741547
ethane;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465034
(E)-2,4-dioxo-6-pyridin-3-yl-3-[(E)-3-pyridin-3-ylprop-2-enoyl]hex-5-enal
CID 126510675
1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one
CID 69163412
N-methyl-3-pyridin-3-ylprop-2-enamide
CID 73116356
(E)-1-phenyl-3-pyridin-3-ylprop-2-en-1-one
CID 5354062
methanethiol;(E)-3-pyridin-3-ylprop-2-enamide
CID 142465005

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one (CID 3107899) is 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one is O=C(C=Cc1cccnc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is KGUFQIMIYFOJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO/c20-17(4-3-13-2-1-5-19-12-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,12,14-16H,6-11H2.
What are the key properties of 1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one?
1-(1-adamantyl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 267.37 g/mol, XLogP of 3.88, 3 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-ylprop-2-en-1-one is sourced from PubChem (CID 3107899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).