1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

C25H28N2O3 — CID 91422482

IUPAC1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C3=NC(C)(C)CO3)cc1)=NC(C)(C)C2
InChIInChI=1S/C25H28N2O3/c1-24(2)14-18-10-11-19(29-5)12-20(18)21(26-24)13-22(28)16-6-8-17(9-7-16)23-27-25(3,4)15-30-23/h6-12H,13-15H2,1-5H3
InChIKeyOZDXJNOVTLHJOJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.65
Rot. Bonds5

About 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone

1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (PubChem CID 91422482) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
PubChem CID91422482
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C3=NC(C)(C)CO3)cc1)=NC(C)(C)C2
InChIInChI=1S/C25H28N2O3/c1-24(2)14-18-10-11-19(29-5)12-20(18)21(26-24)13-22(28)16-6-8-17(9-7-16)23-27-25(3,4)15-30-23/h6-12H,13-15H2,1-5H3
InChIKeyOZDXJNOVTLHJOJ-UHFFFAOYSA-N
XLogP4.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N,N-bis(2-methoxyethyl)benzamide
CID 91457757
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91143502
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-methylpentanamide
CID 90962626
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The IUPAC name of 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone (CID 91422482) is 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone.
What is the SMILES notation for 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The canonical SMILES for 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is COc1ccc2c(c1)C(CC(=O)c1ccc(C3=NC(C)(C)CO3)cc1)=NC(C)(C)C2.
What is the InChIKey of 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
The InChIKey is OZDXJNOVTLHJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-24(2)14-18-10-11-19(29-5)12-20(18)21(26-24)13-22(28)16-6-8-17(9-7-16)23-27-25(3,4)15-30-23/h6-12H,13-15H2,1-5H3.
What are the key properties of 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone?
1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone has a molecular weight of 404.51 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)ethanone is sourced from PubChem (CID 91422482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).