N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid

C25H30N4O5 — CID 22502860

IUPACN-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid
SMILESCCN1CCN(c2nc(CNc3ccc(OC)cc3)cc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N4O.C2H2O4/c1-3-26-12-14-27(15-13-26)23-22-7-5-4-6-18(22)16-20(25-23)17-24-19-8-10-21(28-2)11-9-19;3-1(4)2(5)6/h4-11,16,24H,3,12-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHAVQJMWFLQYAOA-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.15
Rot. Bonds6

About N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid

N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid (PubChem CID 22502860) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid.

Molecular Properties

Compound NameN-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid
PubChem CID22502860
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid
SMILESCCN1CCN(c2nc(CNc3ccc(OC)cc3)cc3ccccc23)CC1.O=C(O)C(=O)O
InChIInChI=1S/C23H28N4O.C2H2O4/c1-3-26-12-14-27(15-13-26)23-22-7-5-4-6-18(22)16-20(25-23)17-24-19-8-10-21(28-2)11-9-19;3-1(4)2(5)6/h4-11,16,24H,3,12-15,17H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyHAVQJMWFLQYAOA-UHFFFAOYSA-N
XLogP3.15
TPSA115.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-ethylpiperazin-1-yl)-3-[1-(4-methoxyphenyl)ethenyl]isoquinoline;oxalic acid
CID 22503363
1-(4-ethylpiperazin-1-yl)-3-[3-(2-methoxyphenyl)prop-2-enyl]isoquinoline;oxalic acid
CID 69179686
1-(4-ethyl-1,4-diazepan-1-yl)-3-(4-methoxyphenyl)isoquinoline;dihydrochloride
CID 22502737
1-(4-ethylpiperazin-1-yl)-3-[(E)-2-(4-methoxyphenyl)ethenyl]isoquinoline;dihydrochloride
CID 22503021
[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl] N-ethylcarbamate
CID 20720257
N-[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]butanamide
CID 22503016
1-(4-ethylpiperazin-1-yl)-7-methoxy-3-phenylisoquinoline;dihydrochloride
CID 22503110
3-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]-2-methoxyphenol
CID 91296742
1-(4-ethylpiperazin-1-yl)-4-methoxy-3-(4-methoxyphenyl)isoquinoline
CID 22503036
1-(4-ethylpiperazin-1-yl)-3-(2,4,5-trimethoxyphenyl)isoquinoline
CID 22503277
1-(4-ethylpiperazin-1-yl)-6-methoxyisoquinoline
CID 23155942
N-[[4-[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]phenyl]methyl]butanamide;hydrochloride
CID 22503347

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid?
The IUPAC name of N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid (CID 22502860) is N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid.
What is the SMILES notation for N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid?
The canonical SMILES for N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid is CCN1CCN(c2nc(CNc3ccc(OC)cc3)cc3ccccc23)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid?
The InChIKey is HAVQJMWFLQYAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O.C2H2O4/c1-3-26-12-14-27(15-13-26)23-22-7-5-4-6-18(22)16-20(25-23)17-24-19-8-10-21(28-2)11-9-19;3-1(4)2(5)6/h4-11,16,24H,3,12-15,17H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid?
N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid has a molecular weight of 466.54 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethylpiperazin-1-yl)isoquinolin-3-yl]methyl]-4-methoxyaniline;oxalic acid is sourced from PubChem (CID 22502860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).