8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one

C23H23NO — CID 144824598

IUPAC8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H23NO/c1-5-19-16-18-11-9-10-17(14-15-23(2,3)4)21(18)22(25)24(19)20-12-7-6-8-13-20/h6-13,16H,5H2,1-4H3
InChIKeyCVRNOPMXGRJMFJ-UHFFFAOYSA-N
MW329.44 g/mol
LogP4.95
Rot. Bonds2

About 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one

8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one (PubChem CID 144824598) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
PubChem CID144824598
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H23NO/c1-5-19-16-18-11-9-10-17(14-15-23(2,3)4)21(18)22(25)24(19)20-12-7-6-8-13-20/h6-13,16H,5H2,1-4H3
InChIKeyCVRNOPMXGRJMFJ-UHFFFAOYSA-N
XLogP4.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
3-ethyl-2-phenyl-8-(2-pyridin-2-ylethynyl)isoquinolin-1-one
CID 144824555
3-ethyl-8-[2-(2-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824494
3-ethyl-8-[2-(6-methyl-3-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824660
3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824443
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 167067236
3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
CID 144927091
(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
CID 166669355
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-5-oxooxolane-2-carboxamide
CID 144825011
N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]-3-oxocyclopentane-1-carboxamide
CID 144824512
1,8-bis(3,3-dimethylbut-1-ynyl)naphthalene
CID 169050200

Frequently Asked Questions

What is the IUPAC name of 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one?
The IUPAC name of 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one (CID 144824598) is 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one is CCc1cc2cccc(C#CC(C)(C)C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one?
The InChIKey is CVRNOPMXGRJMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-5-19-16-18-11-9-10-17(14-15-23(2,3)4)21(18)22(25)24(19)20-12-7-6-8-13-20/h6-13,16H,5H2,1-4H3.
What are the key properties of 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one?
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one has a molecular weight of 329.44 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).