3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one

C27H26N2O3 — CID 144543781

IUPAC3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccc(=O)n(C4CCOCC4)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-2-21-17-19-7-6-10-24(26(19)27(31)29(21)23-8-4-3-5-9-23)20-11-12-25(30)28(18-20)22-13-15-32-16-14-22/h3-12,17-18,22H,2,13-16H2,1H3
InChIKeyHFJFIJCCXSWWFG-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.73
Rot. Bonds4

About 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one

3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one (PubChem CID 144543781) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one
PubChem CID144543781
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Name3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccc(=O)n(C4CCOCC4)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H26N2O3/c1-2-21-17-19-7-6-10-24(26(19)27(31)29(21)23-8-4-3-5-9-23)20-11-12-25(30)28(18-20)22-13-15-32-16-14-22/h3-12,17-18,22H,2,13-16H2,1H3
InChIKeyHFJFIJCCXSWWFG-UHFFFAOYSA-N
XLogP4.73
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-(3-chlorophenyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 71291771
3-ethyl-1-oxo-2-phenyl-8-[3-(sulfinatoamino)phenyl]isoquinoline
CID 123331490
8-[3-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144514912
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 167067236
8-[4-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one;[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 144514925
8-but-1-ynyl-3-ethyl-2-phenylisoquinolin-1-one
CID 144824176
3-ethyl-N-methyl-1-oxo-2-phenylisoquinoline-8-carboxamide
CID 144514885
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-(1-ethylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144823985
8-(3,3-dimethylbut-1-ynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144824598
(2R)-N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]oxolane-2-carboxamide
CID 166669355
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
3-(cyclopropylmethyl)-8-fluoro-2-phenylisoquinolin-1-one
CID 142525296

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one (CID 144543781) is 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(-c3ccc(=O)n(C4CCOCC4)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one?
The InChIKey is HFJFIJCCXSWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-2-21-17-19-7-6-10-24(26(19)27(31)29(21)23-8-4-3-5-9-23)20-11-12-25(30)28(18-20)22-13-15-32-16-14-22/h3-12,17-18,22H,2,13-16H2,1H3.
What are the key properties of 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one?
3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one has a molecular weight of 426.52 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[1-(oxan-4-yl)-6-oxo-3-pyridinyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144543781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).