1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid

C17H19NO3 — CID 117459630

IUPAC1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid
SMILESCOc1nccc2ccc(C3(C(=O)O)CCCCC3)cc12
InChIInChI=1S/C17H19NO3/c1-21-15-14-11-13(6-5-12(14)7-10-18-15)17(16(19)20)8-3-2-4-9-17/h5-7,10-11H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyXMZMBJYGLPCTRH-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.53
Rot. Bonds3

About 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid

1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid (PubChem CID 117459630) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid
PubChem CID117459630
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid
SMILESCOc1nccc2ccc(C3(C(=O)O)CCCCC3)cc12
InChIInChI=1S/C17H19NO3/c1-21-15-14-11-13(6-5-12(14)7-10-18-15)17(16(19)20)8-3-2-4-9-17/h5-7,10-11H,2-4,8-9H2,1H3,(H,19,20)
InChIKeyXMZMBJYGLPCTRH-UHFFFAOYSA-N
XLogP3.53
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(1-methoxyisoquinolin-7-yl)cyclopropyl]acetic acid
CID 117396222
[1-(1-methoxyisoquinolin-7-yl)cyclobutyl]methanamine
CID 117358088
1-isoquinolin-6-ylcyclopentane-1-carboxylic acid
CID 117355313
1-(3-methoxy-4-methylphenyl)cyclohexane-1-carboxylic acid
CID 16769454
1-(3-bromo-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117498388
1-(3-methoxy-4-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117410626
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
1-(1-methoxyisoquinolin-6-yl)cyclopropan-1-ol
CID 117306768
1-(4-ethoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937797
1-(2-methyl-1-benzofuran-6-yl)cyclohexane-1-carboxylic acid
CID 117399405
7-bromo-1-methoxyisoquinoline
CID 67491611
1-(3-methylbenzene-4-id-1-yl)cyclopentane-1-carboxylic acid;yttrium
CID 58954909

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid (CID 117459630) is 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid is COc1nccc2ccc(C3(C(=O)O)CCCCC3)cc12.
What is the InChIKey of 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid?
The InChIKey is XMZMBJYGLPCTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-21-15-14-11-13(6-5-12(14)7-10-18-15)17(16(19)20)8-3-2-4-9-17/h5-7,10-11H,2-4,8-9H2,1H3,(H,19,20).
What are the key properties of 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid?
1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxyisoquinolin-7-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 117459630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).