6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid

C21H27F3N2O3 — CID 162326303

IUPAC6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc3cnccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-15(2)6-10-21-11-7-18(8-12-21)22-19-4-3-17-14-20-9-5-16(17)13-19;3-2(4,5)1(6)7/h3-5,9,13-15,18H,6-8,10-12H2,1-2H3;(H,6,7)
InChIKeyBTJPXSNGMHLJOQ-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.76
Rot. Bonds5

About 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid

6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid (PubChem CID 162326303) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid
PubChem CID162326303
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid
SMILESCC(C)CCN1CCC(Oc2ccc3cnccc3c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O.C2HF3O2/c1-15(2)6-10-21-11-7-18(8-12-21)22-19-4-3-17-14-20-9-5-16(17)13-19;3-2(4,5)1(6)7/h3-5,9,13-15,18H,6-8,10-12H2,1-2H3;(H,6,7)
InChIKeyBTJPXSNGMHLJOQ-UHFFFAOYSA-N
XLogP4.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid (CID 162326303) is 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid is CC(C)CCN1CCC(Oc2ccc3cnccc3c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid?
The InChIKey is BTJPXSNGMHLJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O.C2HF3O2/c1-15(2)6-10-21-11-7-18(8-12-21)22-19-4-3-17-14-20-9-5-16(17)13-19;3-2(4,5)1(6)7/h3-5,9,13-15,18H,6-8,10-12H2,1-2H3;(H,6,7).
What are the key properties of 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid?
6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid has a molecular weight of 412.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-methylbutyl)piperidin-4-yl]oxyisoquinoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162326303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).