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

C25H23F3N2O3 — CID 118115584

IUPAC3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
SMILESCCCc1ncc(Cc2cnc3ccc(O)c(C(F)(F)F)c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H23F3N2O3/c1-4-5-19-17-11-23(33-3)22(32-2)10-16(17)15(13-30-19)8-14-9-18-20(29-12-14)6-7-21(31)24(18)25(26,27)28/h6-7,9-13,31H,4-5,8H2,1-3H3
InChIKeyMWLFLDJUMFIHDC-UHFFFAOYSA-N
MW456.46 g/mol
LogP6.07
Rot. Bonds6

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

3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol (PubChem CID 118115584) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol.

Molecular Properties

Compound Name3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
PubChem CID118115584
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol
SMILESCCCc1ncc(Cc2cnc3ccc(O)c(C(F)(F)F)c3c2)c2cc(OC)c(OC)cc12
InChIInChI=1S/C25H23F3N2O3/c1-4-5-19-17-11-23(33-3)22(32-2)10-16(17)15(13-30-19)8-14-9-18-20(29-12-14)6-7-21(31)24(18)25(26,27)28/h6-7,9-13,31H,4-5,8H2,1-3H3
InChIKeyMWLFLDJUMFIHDC-UHFFFAOYSA-N
XLogP6.07
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
The IUPAC name of 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol (CID 118115584) is 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol.
What is the SMILES notation for 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
The canonical SMILES for 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol is CCCc1ncc(Cc2cnc3ccc(O)c(C(F)(F)F)c3c2)c2cc(OC)c(OC)cc12.
What is the InChIKey of 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
The InChIKey is MWLFLDJUMFIHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-4-5-19-17-11-23(33-3)22(32-2)10-16(17)15(13-30-19)8-14-9-18-20(29-12-14)6-7-21(31)24(18)25(26,27)28/h6-7,9-13,31H,4-5,8H2,1-3H3.
What are the key properties of 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol?
3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol has a molecular weight of 456.46 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,7-dimethoxy-1-propylisoquinolin-4-yl)methyl]-5-(trifluoromethyl)quinolin-6-ol is sourced from PubChem (CID 118115584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).