7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C31H35F3N4O3 — CID 71149503

IUPAC7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2N2CCC(N3CCCCC3)CC2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C29H34N4O.C2HF3O2/c34-29-28-23(21-33(29)18-13-24-12-11-22-7-2-3-9-26(22)30-24)8-6-10-27(28)32-19-14-25(15-20-32)31-16-4-1-5-17-31;3-2(4,5)1(6)7/h2-3,6-12,25H,1,4-5,13-21H2;(H,6,7)
InChIKeyNMEVJGPSPPTEIX-UHFFFAOYSA-N
MW568.64 g/mol
LogP5.52
Rot. Bonds5

About 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 71149503) has the molecular formula C31H35F3N4O3 and a molecular weight of 568.64 g/mol. Its IUPAC name is 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID71149503
Molecular FormulaC31H35F3N4O3
Molecular Weight568.64 g/mol
Exact Mass568.27
IUPAC Name7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1c2c(cccc2N2CCC(N3CCCCC3)CC2)CN1CCc1ccc2ccccc2n1
InChIInChI=1S/C29H34N4O.C2HF3O2/c34-29-28-23(21-33(29)18-13-24-12-11-22-7-2-3-9-26(22)30-24)8-6-10-27(28)32-19-14-25(15-20-32)31-16-4-1-5-17-31;3-2(4,5)1(6)7/h2-3,6-12,25H,1,4-5,13-21H2;(H,6,7)
InChIKeyNMEVJGPSPPTEIX-UHFFFAOYSA-N
XLogP5.52
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 71149503) is 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1c2c(cccc2N2CCC(N3CCCCC3)CC2)CN1CCc1ccc2ccccc2n1.
What is the InChIKey of 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is NMEVJGPSPPTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O.C2HF3O2/c34-29-28-23(21-33(29)18-13-24-12-11-22-7-2-3-9-26(22)30-24)8-6-10-27(28)32-19-14-25(15-20-32)31-16-4-1-5-17-31;3-2(4,5)1(6)7/h2-3,6-12,25H,1,4-5,13-21H2;(H,6,7).
What are the key properties of 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 568.64 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-piperidin-1-ylpiperidin-1-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).