4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid

C18H21NO4 — CID 71089801

IUPAC4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(=O)n(C3CCC(C(=O)O)CC3)c(C)cc2c1
InChIInChI=1S/C18H21NO4/c1-11-9-13-10-15(23-2)7-8-16(13)17(20)19(11)14-5-3-12(4-6-14)18(21)22/h7-10,12,14H,3-6H2,1-2H3,(H,21,22)
InChIKeyJGGVUCHYBWXMIA-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.13
Rot. Bonds3

About 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid

4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 71089801) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID71089801
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1ccc2c(=O)n(C3CCC(C(=O)O)CC3)c(C)cc2c1
InChIInChI=1S/C18H21NO4/c1-11-9-13-10-15(23-2)7-8-16(13)17(20)19(11)14-5-3-12(4-6-14)18(21)22/h7-10,12,14H,3-6H2,1-2H3,(H,21,22)
InChIKeyJGGVUCHYBWXMIA-UHFFFAOYSA-N
XLogP3.13
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid (CID 71089801) is 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid is COc1ccc2c(=O)n(C3CCC(C(=O)O)CC3)c(C)cc2c1.
What is the InChIKey of 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is JGGVUCHYBWXMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-9-13-10-15(23-2)7-8-16(13)17(20)19(11)14-5-3-12(4-6-14)18(21)22/h7-10,12,14H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid?
4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methoxy-3-methyl-1-oxoisoquinolin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 71089801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).