(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C29H30N2O4 — CID 124908660

IUPAC(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCc1ccc(N2C(=O)[C@H]3C(C)=C[C@@H]([C@H]4CC(=O)N(c5ccc(CC)cc5)C4=O)C[C@H]3C2=O)cc1
InChIInChI=1S/C29H30N2O4/c1-4-18-6-10-21(11-7-18)30-25(32)16-23(27(30)33)20-14-17(3)26-24(15-20)28(34)31(29(26)35)22-12-8-19(5-2)9-13-22/h6-14,20,23-24,26H,4-5,15-16H2,1-3H3/t20-,23-,24-,26+/m1/s1
InChIKeySEMPIQOWRUHQLC-DWVBLMAMSA-N
MW470.57 g/mol
LogP4.46
Rot. Bonds5

About (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124908660) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID124908660
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCc1ccc(N2C(=O)[C@H]3C(C)=C[C@@H]([C@H]4CC(=O)N(c5ccc(CC)cc5)C4=O)C[C@H]3C2=O)cc1
InChIInChI=1S/C29H30N2O4/c1-4-18-6-10-21(11-7-18)30-25(32)16-23(27(30)33)20-14-17(3)26-24(15-20)28(34)31(29(26)35)22-12-8-19(5-2)9-13-22/h6-14,20,23-24,26H,4-5,15-16H2,1-3H3/t20-,23-,24-,26+/m1/s1
InChIKeySEMPIQOWRUHQLC-DWVBLMAMSA-N
XLogP4.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-2-(2-methylphenyl)-5-[1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 5126002
(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 124908626
(3S)-3-(2,6-dimethylanilino)-1-(4-ethylphenyl)pyrrolidine-2,5-dione
CID 51860063
(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
CID 7801179
(3S)-1-(4-ethylphenyl)-3-(2,4,6-trimethylanilino)pyrrolidine-2,5-dione
CID 51860065
(3S)-1-(4-ethylphenyl)-3-[(1S)-2-morpholin-4-ium-4-ylcyclohex-2-en-1-yl]pyrrolidine-2,5-dione
CID 7223208
(1S,2R,6R,7S,8R,10R)-4-(4-ethylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712446
1-(4-ethylphenyl)-4-phenylpiperidine-2,6-dione
CID 46298377
(3S)-1-(4-ethylphenyl)-3-(4-ethylpiperazine-1,4-diium-1-yl)pyrrolidine-2,5-dione
CID 2242263
(1R,2R,6S,7S)-4-[4-(diethylamino)phenyl]-8-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 18313506
(3R)-1-(4-ethylphenyl)-3-[2-(4-methylanilino)ethylamino]pyrrolidine-2,5-dione
CID 40696755
(3S)-1-(4-ethylphenyl)-3-(2-fluoroanilino)pyrrolidine-2,5-dione
CID 51860070

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 124908660) is (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCc1ccc(N2C(=O)[C@H]3C(C)=C[C@@H]([C@H]4CC(=O)N(c5ccc(CC)cc5)C4=O)C[C@H]3C2=O)cc1.
What is the InChIKey of (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is SEMPIQOWRUHQLC-DWVBLMAMSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-4-18-6-10-21(11-7-18)30-25(32)16-23(27(30)33)20-14-17(3)26-24(15-20)28(34)31(29(26)35)22-12-8-19(5-2)9-13-22/h6-14,20,23-24,26H,4-5,15-16H2,1-3H3/t20-,23-,24-,26+/m1/s1.
What are the key properties of (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 470.57 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-2-(4-ethylphenyl)-5-[(3R)-1-(4-ethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124908660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).