methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate

C18H22F3NO5 — CID 4915728

IUPACmethyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(CC1=NC(C)(C)Cc2cc(OC)c(OC)cc21)C(F)(F)F
InChIInChI=1S/C18H22F3NO5/c1-16(2)8-10-6-13(25-3)14(26-4)7-11(10)12(22-16)9-17(24,15(23)27-5)18(19,20)21/h6-7,24H,8-9H2,1-5H3
InChIKeyXJHMCGFNHASTHP-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.68
Rot. Bonds5

About methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 4915728) has the molecular formula C18H22F3NO5 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID4915728
Molecular FormulaC18H22F3NO5
Molecular Weight389.37 g/mol
Exact Mass389.15
IUPAC Namemethyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)C(O)(CC1=NC(C)(C)Cc2cc(OC)c(OC)cc21)C(F)(F)F
InChIInChI=1S/C18H22F3NO5/c1-16(2)8-10-6-13(25-3)14(26-4)7-11(10)12(22-16)9-17(24,15(23)27-5)18(19,20)21/h6-7,24H,8-9H2,1-5H3
InChIKeyXJHMCGFNHASTHP-UHFFFAOYSA-N
XLogP2.68
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 4915728) is methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)C(O)(CC1=NC(C)(C)Cc2cc(OC)c(OC)cc21)C(F)(F)F.
What is the InChIKey of methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is XJHMCGFNHASTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5/c1-16(2)8-10-6-13(25-3)14(26-4)7-11(10)12(22-16)9-17(24,15(23)27-5)18(19,20)21/h6-7,24H,8-9H2,1-5H3.
What are the key properties of methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 389.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6,7-dimethoxy-3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 4915728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).