4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid

C17H20N2O3 — CID 122035055

IUPAC4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1nccc2cc(NC3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C17H20N2O3/c1-22-16-15-7-6-14(10-12(15)8-9-18-16)19-13-4-2-11(3-5-13)17(20)21/h6-11,13,19H,2-5H2,1H3,(H,20,21)
InChIKeyCFDRWFMPZIJOGW-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.30
Rot. Bonds4

About 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid

4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122035055) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122035055
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid
SMILESCOc1nccc2cc(NC3CCC(C(=O)O)CC3)ccc12
InChIInChI=1S/C17H20N2O3/c1-22-16-15-7-6-14(10-12(15)8-9-18-16)19-13-4-2-11(3-5-13)17(20)21/h6-11,13,19H,2-5H2,1H3,(H,20,21)
InChIKeyCFDRWFMPZIJOGW-UHFFFAOYSA-N
XLogP3.30
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid (CID 122035055) is 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid is COc1nccc2cc(NC3CCC(C(=O)O)CC3)ccc12.
What is the InChIKey of 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is CFDRWFMPZIJOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-22-16-15-7-6-14(10-12(15)8-9-18-16)19-13-4-2-11(3-5-13)17(20)21/h6-11,13,19H,2-5H2,1H3,(H,20,21).
What are the key properties of 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid?
4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methoxyisoquinolin-6-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122035055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).