[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

C26H23ClN2O5 — CID 3631884

IUPAC[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC1=CCC2C(=O)N(c3cccc(OC(=O)C4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)C2C1
InChIInChI=1S/C26H23ClN2O5/c1-15-5-10-21-22(11-15)25(32)29(24(21)31)19-3-2-4-20(13-19)34-26(33)16-12-23(30)28(14-16)18-8-6-17(27)7-9-18/h2-9,13,16,21-22H,10-12,14H2,1H3
InChIKeyDXSZBUJOEPTEGZ-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.14
Rot. Bonds4

About [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate

[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 3631884) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID3631884
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC Name[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC1=CCC2C(=O)N(c3cccc(OC(=O)C4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)C2C1
InChIInChI=1S/C26H23ClN2O5/c1-15-5-10-21-22(11-15)25(32)29(24(21)31)19-3-2-4-20(13-19)34-26(33)16-12-23(30)28(14-16)18-8-6-17(27)7-9-18/h2-9,13,16,21-22H,10-12,14H2,1H3
InChIKeyDXSZBUJOEPTEGZ-UHFFFAOYSA-N
XLogP4.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 92543076
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 98099244
[4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904476
[3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904449
[3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98107122
2-(4-chlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 19166338
[3-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 51706724
[3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124713116
[3-[(3aR,7aR)-5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] 2-methylbenzoate
CID 1217779
[3-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808063
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27736634

Frequently Asked Questions

What is the IUPAC name of [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 3631884) is [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is CC1=CCC2C(=O)N(c3cccc(OC(=O)C4CC(=O)N(c5ccc(Cl)cc5)C4)c3)C(=O)C2C1.
What is the InChIKey of [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DXSZBUJOEPTEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-15-5-10-21-22(11-15)25(32)29(24(21)31)19-3-2-4-20(13-19)34-26(33)16-12-23(30)28(14-16)18-8-6-17(27)7-9-18/h2-9,13,16,21-22H,10-12,14H2,1H3.
What are the key properties of [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate?
[3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 478.93 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 3631884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).