1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid

C27H31N3O5 — CID 69179686

IUPAC1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid
SMILESCCN1CCN(c2nc(CC=Cc3ccccc3OC)cc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H29N3O.C2H2O4/c1-3-27-15-17-28(18-16-27)25-23-13-6-4-10-21(23)19-22(26-25)12-8-11-20-9-5-7-14-24(20)29-2;3-1(4)2(5)6/h4-11,13-14,19H,3,12,15-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyINOAKQVBDJEYAA-UHFFFAOYSA-N
MW477.56 g/mol
LogP3.80
Rot. Bonds6

About 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid

1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid (PubChem CID 69179686) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid.

Molecular Properties

Compound Name1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid
PubChem CID69179686
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid
SMILESCCN1CCN(c2nc(CC=Cc3ccccc3OC)cc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C25H29N3O.C2H2O4/c1-3-27-15-17-28(18-16-27)25-23-13-6-4-10-21(23)19-22(26-25)12-8-11-20-9-5-7-14-24(20)29-2;3-1(4)2(5)6/h4-11,13-14,19H,3,12,15-18H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyINOAKQVBDJEYAA-UHFFFAOYSA-N
XLogP3.80
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid?
The IUPAC name of 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid (CID 69179686) is 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid.
What is the SMILES notation for 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid?
The canonical SMILES for 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid is CCN1CCN(c2nc(CC=Cc3ccccc3OC)cc3ccccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid?
The InChIKey is INOAKQVBDJEYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O.C2H2O4/c1-3-27-15-17-28(18-16-27)25-23-13-6-4-10-21(23)19-22(26-25)12-8-11-20-9-5-7-14-24(20)29-2;3-1(4)2(5)6/h4-11,13-14,19H,3,12,15-18H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid?
1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid has a molecular weight of 477.56 g/mol, XLogP of 3.80, 6 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-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid is sourced from PubChem (CID 69179686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).