2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one

C26H33N3O5 — CID 92691248

IUPAC2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
SMILESCCN1CCN(C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C26H33N3O5/c1-5-27-10-12-28(13-11-27)24(30)16-21(29-17-18-8-6-7-9-20(18)26(29)31)19-14-22(32-2)25(34-4)23(15-19)33-3/h6-9,14-15,21H,5,10-13,16-17H2,1-4H3/t21-/m0/s1
InChIKeyBTRXUQFMIVALBT-NRFANRHFSA-N
MW467.57 g/mol
LogP2.96
Rot. Bonds8

About 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one

2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one (PubChem CID 92691248) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
PubChem CID92691248
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Name2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
SMILESCCN1CCN(C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)N2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C26H33N3O5/c1-5-27-10-12-28(13-11-27)24(30)16-21(29-17-18-8-6-7-9-20(18)26(29)31)19-14-22(32-2)25(34-4)23(15-19)33-3/h6-9,14-15,21H,5,10-13,16-17H2,1-4H3/t21-/m0/s1
InChIKeyBTRXUQFMIVALBT-NRFANRHFSA-N
XLogP2.96
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1R)-1-(3,4-dimethoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-3H-isoindol-1-one
CID 92723016
2-[(1R)-3-oxo-3-(4-phenylpiperazin-1-yl)-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one
CID 92691189
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 90712513
2-[1-(3,4-dimethoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46278125
(3S)-N-[(2-methoxyphenyl)methyl]-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691226
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 45106629
2-[(1R)-1-(3,4-dimethoxyphenyl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-isoindol-1-one
CID 92691087
(3R)-N-(3,4-dimethylphenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691209
(3S)-N-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanamide
CID 92691170
2-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]-3H-isoindol-1-one
CID 46277897
2-[(1S)-1-(4-methylphenyl)-3-oxo-3-(4-propylpiperazin-1-yl)propyl]-3H-isoindol-1-one
CID 92723113

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one (CID 92691248) is 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one is CCN1CCN(C(=O)C[C@@H](c2cc(OC)c(OC)c(OC)c2)N2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
The InChIKey is BTRXUQFMIVALBT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-5-27-10-12-28(13-11-27)24(30)16-21(29-17-18-8-6-7-9-20(18)26(29)31)19-14-22(32-2)25(34-4)23(15-19)33-3/h6-9,14-15,21H,5,10-13,16-17H2,1-4H3/t21-/m0/s1.
What are the key properties of 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one?
2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one has a molecular weight of 467.57 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-(4-ethylpiperazin-1-yl)-3-oxo-1-(3,4,5-trimethoxyphenyl)propyl]-3H-isoindol-1-one is sourced from PubChem (CID 92691248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).