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

C22H23NO — CID 69163412

IUPAC1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc2ccccc2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23NO/c24-21(22-12-15-9-16(13-22)11-17(10-15)14-22)8-7-19-6-5-18-3-1-2-4-20(18)23-19/h1-8,15-17H,9-14H2
InChIKeyMOKWYWSBESTVNI-UHFFFAOYSA-N
MW317.43 g/mol
LogP5.03
Rot. Bonds3

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

1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one (PubChem CID 69163412) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one
PubChem CID69163412
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one
SMILESO=C(C=Cc1ccc2ccccc2n1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H23NO/c24-21(22-12-15-9-16(13-22)11-17(10-15)14-22)8-7-19-6-5-18-3-1-2-4-20(18)23-19/h1-8,15-17H,9-14H2
InChIKeyMOKWYWSBESTVNI-UHFFFAOYSA-N
XLogP5.03
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one?
The IUPAC name of 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one (CID 69163412) is 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one is O=C(C=Cc1ccc2ccccc2n1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one?
The InChIKey is MOKWYWSBESTVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO/c24-21(22-12-15-9-16(13-22)11-17(10-15)14-22)8-7-19-6-5-18-3-1-2-4-20(18)23-19/h1-8,15-17H,9-14H2.
What are the key properties of 1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one?
1-(1-adamantyl)-3-quinolin-2-ylprop-2-en-1-one has a molecular weight of 317.43 g/mol, XLogP of 5.03, 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-quinolin-2-ylprop-2-en-1-one is sourced from PubChem (CID 69163412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).