3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol

C24H21F3N2O4 — CID 90117656

IUPAC3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol
SMILESCOCc1ncc(Cc2cnc3ccc(O)c(C(F)(F)F)c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H21F3N2O4/c1-31-12-19-16-9-22(33-3)21(32-2)8-15(16)14(11-29-19)6-13-7-17-18(28-10-13)4-5-20(30)23(17)24(25,26)27/h4-5,7-11,30H,6,12H2,1-3H3
InChIKeyAQCSZBJZPWCJBX-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.26
Rot. Bonds6

About 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol

3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol (PubChem CID 90117656) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol.

Molecular Properties

Compound Name3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol
PubChem CID90117656
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol
SMILESCOCc1ncc(Cc2cnc3ccc(O)c(C(F)(F)F)c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C24H21F3N2O4/c1-31-12-19-16-9-22(33-3)21(32-2)8-15(16)14(11-29-19)6-13-7-17-18(28-10-13)4-5-20(30)23(17)24(25,26)27/h4-5,7-11,30H,6,12H2,1-3H3
InChIKeyAQCSZBJZPWCJBX-UHFFFAOYSA-N
XLogP5.26
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol?
The IUPAC name of 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol (CID 90117656) is 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol.
What is the SMILES notation for 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol?
The canonical SMILES for 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol is COCc1ncc(Cc2cnc3ccc(O)c(C(F)(F)F)c3c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol?
The InChIKey is AQCSZBJZPWCJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-31-12-19-16-9-22(33-3)21(32-2)8-15(16)14(11-29-19)6-13-7-17-18(28-10-13)4-5-20(30)23(17)24(25,26)27/h4-5,7-11,30H,6,12H2,1-3H3.
What are the key properties of 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol?
3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol has a molecular weight of 458.44 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,7-dimethoxy-1-(methoxymethyl)isoquinolin-4-yl]methyl]-5-(trifluoromethyl)quinolin-6-ol is sourced from PubChem (CID 90117656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).