(E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one

C19H23NO2 — CID 69165632

IUPAC(E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccncc1C(=O)/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO2/c1-22-18-3-5-20-12-16(18)17(21)2-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3/b4-2+
InChIKeyWETFCEDRGJTTNP-DUXPYHPUSA-N
MW297.40 g/mol
LogP4.05
Rot. Bonds4

About (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one

(E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one (PubChem CID 69165632) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one
PubChem CID69165632
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name(E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one
SMILESCOc1ccncc1C(=O)/C=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H23NO2/c1-22-18-3-5-20-12-16(18)17(21)2-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3/b4-2+
InChIKeyWETFCEDRGJTTNP-DUXPYHPUSA-N
XLogP4.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

formic acid;4-methoxypyridine-3-carboxamide
CID 67982292
(4-methoxy-3-pyridinyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943461
4-methoxypyridine-3-carboxylate
CID 26119064
(2S)-2-amino-1-(4-methoxy-3-pyridinyl)propan-1-one;hydrochloride
CID 178103167
4-(trideuteriomethoxy)pyridine-3-carboxamide
CID 90115030
(4-methoxy-3-pyridinyl)-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171943456
(4-methoxy-3-pyridinyl)-[(3R)-morpholin-3-yl]methanone;hydrochloride
CID 178103013
(3-methoxy-4-pyridinyl) carbamate
CID 90285344
4-(1-adamantylmethoxy)-3-bromopyridine
CID 90455992
tert-butyl N-(4-methoxypyridine-3-carbonyl)carbamate
CID 155774608
4-(3-methoxy-6-methyl-2-pyridinyl)pyridine-3-carboxylic acid
CID 175489276
3-(4-methoxy-3-pyridinyl)-1-[2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 118562121

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one (CID 69165632) is (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one is COc1ccncc1C(=O)/C=C/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one?
The InChIKey is WETFCEDRGJTTNP-DUXPYHPUSA-N. The full InChI is InChI=1S/C19H23NO2/c1-22-18-3-5-20-12-16(18)17(21)2-4-19-9-13-6-14(10-19)8-15(7-13)11-19/h2-5,12-15H,6-11H2,1H3/b4-2+.
What are the key properties of (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one?
(E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one has a molecular weight of 297.40 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-adamantyl)-1-(4-methoxy-3-pyridinyl)prop-2-en-1-one is sourced from PubChem (CID 69165632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).