4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate

C29H39N3O6 — CID 144735394

IUPAC4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
SMILESCC.CCCN(CCC)C(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.O
InChIInChI=1S/C27H31N3O5.C2H6.H2O/c1-3-14-29(15-4-2)26(33)19-10-8-18(9-11-19)17-35-23-7-5-6-20-21(23)16-30(27(20)34)22-12-13-24(31)28-25(22)32;1-2;/h5-11,22H,3-4,12-17H2,1-2H3,(H,28,31,32);1-2H3;1H2
InChIKeyPLBPSDTXYJYNNA-UHFFFAOYSA-N
MW525.65 g/mol
LogP3.49
Rot. Bonds9

About 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate (PubChem CID 144735394) has the molecular formula C29H39N3O6 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate.

Molecular Properties

Compound Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
PubChem CID144735394
Molecular FormulaC29H39N3O6
Molecular Weight525.65 g/mol
Exact Mass525.28
IUPAC Name4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
SMILESCC.CCCN(CCC)C(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.O
InChIInChI=1S/C27H31N3O5.C2H6.H2O/c1-3-14-29(15-4-2)26(33)19-10-8-18(9-11-19)17-35-23-7-5-6-20-21(23)16-30(27(20)34)22-12-13-24(31)28-25(22)32;1-2;/h5-11,22H,3-4,12-17H2,1-2H3,(H,28,31,32);1-2H3;1H2
InChIKeyPLBPSDTXYJYNNA-UHFFFAOYSA-N
XLogP3.49
TPSA127.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 129236698
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
3-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353405
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
tert-butyl 4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoyl]piperazine-1-carboxylate
CID 67336647
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
4-[[2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]oxymethyl]-N-(3-piperidin-1-ylpropyl)benzamide
CID 167269658
3-[7-[[4-[5-(methylamino)hexyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 144735309
3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389274
3-[7-[(3-methoxyphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354514

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate?
The IUPAC name of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate (CID 144735394) is 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate.
What is the SMILES notation for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate?
The canonical SMILES for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate is CC.CCCN(CCC)C(=O)c1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.O.
What is the InChIKey of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate?
The InChIKey is PLBPSDTXYJYNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5.C2H6.H2O/c1-3-14-29(15-4-2)26(33)19-10-8-18(9-11-19)17-35-23-7-5-6-20-21(23)16-30(27(20)34)22-12-13-24(31)28-25(22)32;1-2;/h5-11,22H,3-4,12-17H2,1-2H3,(H,28,31,32);1-2H3;1H2.
What are the key properties of 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate?
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate has a molecular weight of 525.65 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate is sourced from PubChem (CID 144735394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).