3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol

C22H17F3N2O3 — CID 90117854

IUPAC3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
SMILESCOc1cc2cncc(Cc3cnc4ccc(O)c(C(F)(F)F)c4c3)c2cc1OC
InChIInChI=1S/C22H17F3N2O3/c1-29-19-7-14-11-26-10-13(15(14)8-20(19)30-2)5-12-6-16-17(27-9-12)3-4-18(28)21(16)22(23,24)25/h3-4,6-11,28H,5H2,1-2H3
InChIKeyPJWVLZATNHNKPG-UHFFFAOYSA-N
MW414.38 g/mol
LogP5.12
Rot. Bonds4

About 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol

3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol (PubChem CID 90117854) has the molecular formula C22H17F3N2O3 and a molecular weight of 414.38 g/mol. Its IUPAC name is 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol.

Molecular Properties

Compound Name3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
PubChem CID90117854
Molecular FormulaC22H17F3N2O3
Molecular Weight414.38 g/mol
Exact Mass414.12
IUPAC Name3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
SMILESCOc1cc2cncc(Cc3cnc4ccc(O)c(C(F)(F)F)c4c3)c2cc1OC
InChIInChI=1S/C22H17F3N2O3/c1-29-19-7-14-11-26-10-13(15(14)8-20(19)30-2)5-12-6-16-17(27-9-12)3-4-18(28)21(16)22(23,24)25/h3-4,6-11,28H,5H2,1-2H3
InChIKeyPJWVLZATNHNKPG-UHFFFAOYSA-N
XLogP5.12
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
The IUPAC name of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol (CID 90117854) is 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol.
What is the SMILES notation for 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
The canonical SMILES for 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol is COc1cc2cncc(Cc3cnc4ccc(O)c(C(F)(F)F)c4c3)c2cc1OC.
What is the InChIKey of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
The InChIKey is PJWVLZATNHNKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3/c1-29-19-7-14-11-26-10-13(15(14)8-20(19)30-2)5-12-6-16-17(27-9-12)3-4-18(28)21(16)22(23,24)25/h3-4,6-11,28H,5H2,1-2H3.
What are the key properties of 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol has a molecular weight of 414.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol is sourced from PubChem (CID 90117854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).