[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C28H28N2O5 — CID 51529206

IUPAC[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H](CC=C[C@@H]5C)C4=O)c(C)c3)CC2=O)cc1
InChIInChI=1S/C28H28N2O5/c1-16-7-9-20(10-8-16)29-15-19(14-24(29)31)28(34)35-21-11-12-23(18(3)13-21)30-26(32)22-6-4-5-17(2)25(22)27(30)33/h4-5,7-13,17,19,22,25H,6,14-15H2,1-3H3/t17-,19-,22-,25-/m0/s1
InChIKeyJCELJHDYBMNUSS-JNLMMFOCSA-N
MW472.54 g/mol
LogP3.96
Rot. Bonds4

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

[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 51529206) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID51529206
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H](CC=C[C@@H]5C)C4=O)c(C)c3)CC2=O)cc1
InChIInChI=1S/C28H28N2O5/c1-16-7-9-20(10-8-16)29-15-19(14-24(29)31)28(34)35-21-11-12-23(18(3)13-21)30-26(32)22-6-4-5-17(2)25(22)27(30)33/h4-5,7-13,17,19,22,25H,6,14-15H2,1-3H3/t17-,19-,22-,25-/m0/s1
InChIKeyJCELJHDYBMNUSS-JNLMMFOCSA-N
XLogP3.96
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 53.96
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

[4-[(3aS,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808319
[4-[(3aS,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 100808317
[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
CID 97267751
[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3608718
[4-[(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 124715186
[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
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124715974
[4-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98214838
[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
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6559718
[4-(2,5-dioxopyrrolidin-1-yl)-3-methylphenyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056744

Frequently Asked Questions

What is the IUPAC name of [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 51529206) is [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@@H](C(=O)Oc3ccc(N4C(=O)[C@@H]5[C@H](CC=C[C@@H]5C)C4=O)c(C)c3)CC2=O)cc1.
What is the InChIKey of [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JCELJHDYBMNUSS-JNLMMFOCSA-N. The full InChI is InChI=1S/C28H28N2O5/c1-16-7-9-20(10-8-16)29-15-19(14-24(29)31)28(34)35-21-11-12-23(18(3)13-21)30-26(32)22-6-4-5-17(2)25(22)27(30)33/h4-5,7-13,17,19,22,25H,6,14-15H2,1-3H3/t17-,19-,22-,25-/m0/s1.
What are the key properties of [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aS,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-3-methylphenyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 51529206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).