methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate

C17H22N2O3 — CID 42537450

IUPACmethyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H22N2O3/c1-11(2)8-15-13-7-5-4-6-12(13)14(9-18)17(19-15)22-10-16(20)21-3/h11H,4-8,10H2,1-3H3
InChIKeyBMGCVAMKQINYTI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.58
Rot. Bonds5

About methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate

methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate (PubChem CID 42537450) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate
PubChem CID42537450
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2
InChIInChI=1S/C17H22N2O3/c1-11(2)8-15-13-7-5-4-6-12(13)14(9-18)17(19-15)22-10-16(20)21-3/h11H,4-8,10H2,1-3H3
InChIKeyBMGCVAMKQINYTI-UHFFFAOYSA-N
XLogP2.58
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate (CID 42537450) is methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate is COC(=O)COc1nc(CC(C)C)c2c(c1C#N)CCCC2.
What is the InChIKey of methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate?
The InChIKey is BMGCVAMKQINYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-11(2)8-15-13-7-5-4-6-12(13)14(9-18)17(19-15)22-10-16(20)21-3/h11H,4-8,10H2,1-3H3.
What are the key properties of methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate?
methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate has a molecular weight of 302.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-cyano-1-(2-methylpropyl)-5,6,7,8-tetrahydroisoquinolin-3-yl]oxy]acetate is sourced from PubChem (CID 42537450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).