3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H33N5O5S — CID 153351918

IUPAC3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCOCN1CCN(COCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H33N5O5S/c24-6-11-32-15-26-7-9-27(10-8-26)16-33-12-13-34-20-3-1-2-17-18(20)14-28(23(17)31)19-4-5-21(29)25-22(19)30/h1-3,19H,4-16,24H2,(H,25,29,30)
InChIKeySRZJAJNEWTXUQO-UHFFFAOYSA-N
MW491.61 g/mol
LogP0.06
Rot. Bonds11

About 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153351918) has the molecular formula C23H33N5O5S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID153351918
Molecular FormulaC23H33N5O5S
Molecular Weight491.61 g/mol
Exact Mass491.22
IUPAC Name3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESNCCOCN1CCN(COCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C23H33N5O5S/c24-6-11-32-15-26-7-9-27(10-8-26)16-33-12-13-34-20-3-1-2-17-18(20)14-28(23(17)31)19-4-5-21(29)25-22(19)30/h1-3,19H,4-16,24H2,(H,25,29,30)
InChIKeySRZJAJNEWTXUQO-UHFFFAOYSA-N
XLogP0.06
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
3-[7-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138694260
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[2-(2-aminoethoxy)ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292258
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]acetamide
CID 154689467
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153351918) is 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is NCCOCN1CCN(COCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SRZJAJNEWTXUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5S/c24-6-11-32-15-26-7-9-27(10-8-26)16-33-12-13-34-20-3-1-2-17-18(20)14-28(23(17)31)19-4-5-21(29)25-22(19)30/h1-3,19H,4-16,24H2,(H,25,29,30).
What are the key properties of 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 491.61 g/mol, XLogP of 0.06, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[[4-(2-aminoethoxymethyl)piperazin-1-yl]methoxy]ethylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153351918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).