4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid

C23H25NO4 — CID 91200729

IUPAC4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)O)cc1)=NC(C)(C)C2(C)C
InChIInChI=1S/C23H25NO4/c1-22(2)18-11-10-16(28-5)12-17(18)19(24-23(22,3)4)13-20(25)14-6-8-15(9-7-14)21(26)27/h6-12H,13H2,1-5H3,(H,26,27)
InChIKeySRPIRYWFSGFBMS-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.53
Rot. Bonds5

About 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid

4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid (PubChem CID 91200729) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid
PubChem CID91200729
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)O)cc1)=NC(C)(C)C2(C)C
InChIInChI=1S/C23H25NO4/c1-22(2)18-11-10-16(28-5)12-17(18)19(24-23(22,3)4)13-20(25)14-6-8-15(9-7-14)21(26)27/h6-12H,13H2,1-5H3,(H,26,27)
InChIKeySRPIRYWFSGFBMS-UHFFFAOYSA-N
XLogP4.53
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid with MolForge

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Related Compounds

N-[4-[2-(6-methoxy-3,3-dimethylisoindol-1-yl)acetyl]phenyl]hexanamide
CID 91303616
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
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
2-(3,3-diethyl-6-methoxyisoindol-1-yl)-1-(3-nitrophenyl)ethanone
CID 90907034
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
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
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-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-phenylacetamide
CID 90994848
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
4-chloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]butanamide
CID 91104196

Frequently Asked Questions

What is the IUPAC name of 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid?
The IUPAC name of 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid (CID 91200729) is 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid.
What is the SMILES notation for 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid?
The canonical SMILES for 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid is COc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)O)cc1)=NC(C)(C)C2(C)C.
What is the InChIKey of 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid?
The InChIKey is SRPIRYWFSGFBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4/c1-22(2)18-11-10-16(28-5)12-17(18)19(24-23(22,3)4)13-20(25)14-6-8-15(9-7-14)21(26)27/h6-12H,13H2,1-5H3,(H,26,27).
What are the key properties of 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid?
4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid has a molecular weight of 379.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7-methoxy-3,3,4,4-tetramethylisoquinolin-1-yl)acetyl]benzoic acid is sourced from PubChem (CID 91200729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).