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

C32H38F3N5O3 — CID 71149144

IUPAC7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C2CCN(c3cccc4c3C(=O)N(CCc3ccc5ccccc5n3)C4)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N5O.C2HF3O2/c1-2-32-18-20-33(21-19-32)26-13-16-34(17-14-26)28-9-5-7-24-22-35(30(36)29(24)28)15-12-25-11-10-23-6-3-4-8-27(23)31-25;3-2(4,5)1(6)7/h3-11,26H,2,12-22H2,1H3;(H,6,7)
InChIKeyPKRWRJUJZVKEGY-UHFFFAOYSA-N
MW597.68 g/mol
LogP4.67
Rot. Bonds6

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

7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 71149144) has the molecular formula C32H38F3N5O3 and a molecular weight of 597.68 g/mol. Its IUPAC name is 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID71149144
Molecular FormulaC32H38F3N5O3
Molecular Weight597.68 g/mol
Exact Mass597.29
IUPAC Name7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCCN1CCN(C2CCN(c3cccc4c3C(=O)N(CCc3ccc5ccccc5n3)C4)CC2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H37N5O.C2HF3O2/c1-2-32-18-20-33(21-19-32)26-13-16-34(17-14-26)28-9-5-7-24-22-35(30(36)29(24)28)15-12-25-11-10-23-6-3-4-8-27(23)31-25;3-2(4,5)1(6)7/h3-11,26H,2,12-22H2,1H3;(H,6,7)
InChIKeyPKRWRJUJZVKEGY-UHFFFAOYSA-N
XLogP4.67
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.68
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 71149144) is 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is CCN1CCN(C2CCN(c3cccc4c3C(=O)N(CCc3ccc5ccccc5n3)C4)CC2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is PKRWRJUJZVKEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O.C2HF3O2/c1-2-32-18-20-33(21-19-32)26-13-16-34(17-14-26)28-9-5-7-24-22-35(30(36)29(24)28)15-12-25-11-10-23-6-3-4-8-27(23)31-25;3-2(4,5)1(6)7/h3-11,26H,2,12-22H2,1H3;(H,6,7).
What are the key properties of 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 597.68 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-ethylpiperazin-1-yl)piperidin-1-yl]-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).