1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid

C26H29N3O5 — CID 22503363

IUPAC1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid
SMILESC=C(c1ccc(OC)cc1)c1cc2ccccc2c(N2CCN(CC)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O.C2H2O4/c1-4-26-13-15-27(16-14-26)24-22-8-6-5-7-20(22)17-23(25-24)18(2)19-9-11-21(28-3)12-10-19;3-1(4)2(5)6/h5-12,17H,2,4,13-16H2,1,3H3;(H,3,4)(H,5,6)
InChIKeyWDXUUDZIJXRQFF-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.60
Rot. Bonds5

About 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid

1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid (PubChem CID 22503363) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid
PubChem CID22503363
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid
SMILESC=C(c1ccc(OC)cc1)c1cc2ccccc2c(N2CCN(CC)CC2)n1.O=C(O)C(=O)O
InChIInChI=1S/C24H27N3O.C2H2O4/c1-4-26-13-15-27(16-14-26)24-22-8-6-5-7-20(22)17-23(25-24)18(2)19-9-11-21(28-3)12-10-19;3-1(4)2(5)6/h5-12,17H,2,4,13-16H2,1,3H3;(H,3,4)(H,5,6)
InChIKeyWDXUUDZIJXRQFF-UHFFFAOYSA-N
XLogP3.60
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid (CID 22503363) is 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid is C=C(c1ccc(OC)cc1)c1cc2ccccc2c(N2CCN(CC)CC2)n1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid?
The InChIKey is WDXUUDZIJXRQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O.C2H2O4/c1-4-26-13-15-27(16-14-26)24-22-8-6-5-7-20(22)17-23(25-24)18(2)19-9-11-21(28-3)12-10-19;3-1(4)2(5)6/h5-12,17H,2,4,13-16H2,1,3H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid?
1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid has a molecular weight of 463.53 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid is sourced from PubChem (CID 22503363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).