2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one

C25H31N3O4 — CID 92723016

IUPAC2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
SMILESCCN1CCN(C(=O)C[C@H](c2ccc(OC)c(OC)c2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H31N3O4/c1-4-26-11-13-27(14-12-26)24(29)16-21(18-9-10-22(31-2)23(15-18)32-3)28-17-19-7-5-6-8-20(19)25(28)30/h5-10,15,21H,4,11-14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyMIHWNPFGZSJEQW-OAQYLSRUSA-N
MW437.54 g/mol
LogP2.96
Rot. Bonds7

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one

2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one (PubChem CID 92723016) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
PubChem CID92723016
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
SMILESCCN1CCN(C(=O)C[C@H](c2ccc(OC)c(OC)c2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C25H31N3O4/c1-4-26-11-13-27(14-12-26)24(29)16-21(18-9-10-22(31-2)23(15-18)32-3)28-17-19-7-5-6-8-20(19)25(28)30/h5-10,15,21H,4,11-14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyMIHWNPFGZSJEQW-OAQYLSRUSA-N
XLogP2.96
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one with MolForge

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Related Compounds

2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691248
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 92691087
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
2-[1-(3,4-dimethoxyphenyl)-3-methoxybut-3-enyl]-3H-isoindol-1-one
CID 142801469
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189
sodium 3-(3-ethoxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 67585552
3-(3,4-dimethoxyphenyl)-N-(2-ethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 46278103
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526
(3R)-3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 92723024
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one (CID 92723016) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one is CCN1CCN(C(=O)C[C@H](c2ccc(OC)c(OC)c2)N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
The InChIKey is MIHWNPFGZSJEQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-26-11-13-27(14-12-26)24(29)16-21(18-9-10-22(31-2)23(15-18)32-3)28-17-19-7-5-6-8-20(19)25(28)30/h5-10,15,21H,4,11-14,16-17H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one?
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one has a molecular weight of 437.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one is sourced from PubChem (CID 92723016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).