4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid

C28H33N5O5 — CID 22502855

IUPAC4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid
SMILESCCN1CCN(c2nc(/C=C/c3ccc(N4CCOCC4)nc3)cc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N5O.C2H2O4/c1-2-29-11-13-31(14-12-29)26-24-6-4-3-5-22(24)19-23(28-26)9-7-21-8-10-25(27-20-21)30-15-17-32-18-16-30;3-1(4)2(5)6/h3-10,19-20H,2,11-18H2,1H3;(H,3,4)(H,5,6)/b9-7+;
InChIKeyQFHNULTYZJJGPA-BXTVWIJMSA-N
MW519.60 g/mol
LogP2.93
Rot. Bonds5

About 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid

4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid (PubChem CID 22502855) has the molecular formula C28H33N5O5 and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid
PubChem CID22502855
Molecular FormulaC28H33N5O5
Molecular Weight519.60 g/mol
Exact Mass519.25
IUPAC Name4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid
SMILESCCN1CCN(c2nc(/C=C/c3ccc(N4CCOCC4)nc3)cc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C26H31N5O.C2H2O4/c1-2-29-11-13-31(14-12-29)26-24-6-4-3-5-22(24)19-23(28-26)9-7-21-8-10-25(27-20-21)30-15-17-32-18-16-30;3-1(4)2(5)6/h3-10,19-20H,2,11-18H2,1H3;(H,3,4)(H,5,6)/b9-7+;
InChIKeyQFHNULTYZJJGPA-BXTVWIJMSA-N
XLogP2.93
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid?
The IUPAC name of 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid (CID 22502855) is 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid?
The canonical SMILES for 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid is CCN1CCN(c2nc(/C=C/c3ccc(N4CCOCC4)nc3)cc3ccccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid?
The InChIKey is QFHNULTYZJJGPA-BXTVWIJMSA-N. The full InChI is InChI=1S/C26H31N5O.C2H2O4/c1-2-29-11-13-31(14-12-29)26-24-6-4-3-5-22(24)19-23(28-26)9-7-21-8-10-25(27-20-21)30-15-17-32-18-16-30;3-1(4)2(5)6/h3-10,19-20H,2,11-18H2,1H3;(H,3,4)(H,5,6)/b9-7+;.
What are the key properties of 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid?
4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid has a molecular weight of 519.60 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(E)-2-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]ethenyl]-2-pyridinyl]morpholine;oxalic acid is sourced from PubChem (CID 22502855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).