4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol

C17H22N2O2 — CID 106130064

IUPAC4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
SMILESCOc1ccc2c(NCC3CCC(O)CC3)nccc2c1
InChIInChI=1S/C17H22N2O2/c1-21-15-6-7-16-13(10-15)8-9-18-17(16)19-11-12-2-4-14(20)5-3-12/h6-10,12,14,20H,2-5,11H2,1H3,(H,18,19)
InChIKeyTZVCFPWJSUVTJC-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.21
Rot. Bonds4

About 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol

4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 106130064) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
PubChem CID106130064
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol
SMILESCOc1ccc2c(NCC3CCC(O)CC3)nccc2c1
InChIInChI=1S/C17H22N2O2/c1-21-15-6-7-16-13(10-15)8-9-18-17(16)19-11-12-2-4-14(20)5-3-12/h6-10,12,14,20H,2-5,11H2,1H3,(H,18,19)
InChIKeyTZVCFPWJSUVTJC-UHFFFAOYSA-N
XLogP3.21
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol (CID 106130064) is 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol is COc1ccc2c(NCC3CCC(O)CC3)nccc2c1.
What is the InChIKey of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is TZVCFPWJSUVTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-21-15-6-7-16-13(10-15)8-9-18-17(16)19-11-12-2-4-14(20)5-3-12/h6-10,12,14,20H,2-5,11H2,1H3,(H,18,19).
What are the key properties of 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol?
4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 286.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methoxyisoquinolin-1-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106130064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).