3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one

C21H23NO — CID 92757749

IUPAC3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCc2ccccc2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23NO/c1-15(2)14-20(23)22-13-12-17-6-4-5-7-19(17)21(22)18-10-8-16(3)9-11-18/h4-11,14,21H,12-13H2,1-3H3/t21-/m1/s1
InChIKeyJEKOUCXLSKWGPQ-OAQYLSRUSA-N
MW305.42 g/mol
LogP4.44
Rot. Bonds2

About 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one

3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one (PubChem CID 92757749) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
PubChem CID92757749
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCc2ccccc2[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H23NO/c1-15(2)14-20(23)22-13-12-17-6-4-5-7-19(17)21(22)18-10-8-16(3)9-11-18/h4-11,14,21H,12-13H2,1-3H3/t21-/m1/s1
InChIKeyJEKOUCXLSKWGPQ-OAQYLSRUSA-N
XLogP4.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
2-methyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline
CID 23568852
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
furan-2-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42691571
(E)-1-[(1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757887
3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 46095444
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
(2,5-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92768096
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one (CID 92757749) is 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCc2ccccc2[C@H]1c1ccc(C)cc1.
What is the InChIKey of 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
The InChIKey is JEKOUCXLSKWGPQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H23NO/c1-15(2)14-20(23)22-13-12-17-6-4-5-7-19(17)21(22)18-10-8-16(3)9-11-18/h4-11,14,21H,12-13H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one?
3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one has a molecular weight of 305.42 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one is sourced from PubChem (CID 92757749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).