5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)

C23H26F6N2O5 — CID 46742357

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc(CN2CCC3CCCCC3C2)c2cccnc12
InChIInChI=1S/C19H24N2O.2C2HF3O2/c22-18-8-7-16(17-6-3-10-20-19(17)18)13-21-11-9-14-4-1-2-5-15(14)12-21;2*3-2(4,5)1(6)7/h3,6-8,10,14-15,22H,1-2,4-5,9,11-13H2;2*(H,6,7)
InChIKeyPPGBBBITISLJBE-UHFFFAOYSA-N
MW524.46 g/mol
LogP5.22
Rot. Bonds2

About 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46742357) has the molecular formula C23H26F6N2O5 and a molecular weight of 524.46 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)
PubChem CID46742357
Molecular FormulaC23H26F6N2O5
Molecular Weight524.46 g/mol
Exact Mass524.17
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc(CN2CCC3CCCCC3C2)c2cccnc12
InChIInChI=1S/C19H24N2O.2C2HF3O2/c22-18-8-7-16(17-6-3-10-20-19(17)18)13-21-11-9-14-4-1-2-5-15(14)12-21;2*3-2(4,5)1(6)7/h3,6-8,10,14-15,22H,1-2,4-5,9,11-13H2;2*(H,6,7)
InChIKeyPPGBBBITISLJBE-UHFFFAOYSA-N
XLogP5.22
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) (CID 46742357) is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.Oc1ccc(CN2CCC3CCCCC3C2)c2cccnc12.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PPGBBBITISLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O.2C2HF3O2/c22-18-8-7-16(17-6-3-10-20-19(17)18)13-21-11-9-14-4-1-2-5-15(14)12-21;2*3-2(4,5)1(6)7/h3,6-8,10,14-15,22H,1-2,4-5,9,11-13H2;2*(H,6,7).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid)?
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 524.46 g/mol, XLogP of 5.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)quinolin-8-ol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46742357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).