(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H25N3O6 — CID 1366141

IUPAC(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1(C)NC(=O)N(C[C@H](O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1=O
InChIInChI=1S/C22H25N3O6/c1-22(2)20(29)24(21(30)23-22)11-14(26)12-31-15-9-7-13(8-10-15)25-18(27)16-5-3-4-6-17(16)19(25)28/h3-4,7-10,14,16-17,26H,5-6,11-12H2,1-2H3,(H,23,30)/t14-,16-,17+/m0/s1
InChIKeyHJIBHMRTIMQCCM-BHYGNILZSA-N
MW427.46 g/mol
LogP1.21
Rot. Bonds6

About (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1366141) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1366141
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1(C)NC(=O)N(C[C@H](O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1=O
InChIInChI=1S/C22H25N3O6/c1-22(2)20(29)24(21(30)23-22)11-14(26)12-31-15-9-7-13(8-10-15)25-18(27)16-5-3-4-6-17(16)19(25)28/h3-4,7-10,14,16-17,26H,5-6,11-12H2,1-2H3,(H,23,30)/t14-,16-,17+/m0/s1
InChIKeyHJIBHMRTIMQCCM-BHYGNILZSA-N
XLogP1.21
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-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

3-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 769267
3-[3-[4-[2-[4-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 2884368
3-[(2S)-3-[4-[2-[4-[(2R)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 92853467
3-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 26011422
(3aS,7aS)-2-[(2R)-3-(4-ethoxyphenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 31573196
(3aR,7aR)-2-[(2R)-2-hydroxy-3-(4-methylphenoxy)propyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124744093
(3aR,7aR)-2-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124742317
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
3-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 31569830
3-[3-(3-fluorophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
CID 5307270
(5R)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-5-methyl-5-propan-2-ylimidazolidine-2,4-dione
CID 94389930

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1366141) is (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1(C)NC(=O)N(C[C@H](O)COc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1=O.
What is the InChIKey of (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HJIBHMRTIMQCCM-BHYGNILZSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-22(2)20(29)24(21(30)23-22)11-14(26)12-31-15-9-7-13(8-10-15)25-18(27)16-5-3-4-6-17(16)19(25)28/h3-4,7-10,14,16-17,26H,5-6,11-12H2,1-2H3,(H,23,30)/t14-,16-,17+/m0/s1.
What are the key properties of (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 427.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[(2S)-3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1366141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).