[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate

C26H24N2O5 — CID 97267751

IUPAC[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H24N2O5/c1-16-6-5-9-21-23(16)25(31)28(24(21)30)19-10-12-20(13-11-19)33-26(32)17-14-22(29)27(15-17)18-7-3-2-4-8-18/h2-8,10-13,16-17,21,23H,9,14-15H2,1H3/t16-,17-,21-,23-/m1/s1
InChIKeyQURIKTCPTRGTIR-NTWJOZFCSA-N
MW444.49 g/mol
LogP3.35
Rot. Bonds4

About [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate

[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate (PubChem CID 97267751) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
PubChem CID97267751
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)cc3)C(=O)[C@H]12
InChIInChI=1S/C26H24N2O5/c1-16-6-5-9-21-23(16)25(31)28(24(21)30)19-10-12-20(13-11-19)33-26(32)17-14-22(29)27(15-17)18-7-3-2-4-8-18/h2-8,10-13,16-17,21,23H,9,14-15H2,1H3/t16-,17-,21-,23-/m1/s1
InChIKeyQURIKTCPTRGTIR-NTWJOZFCSA-N
XLogP3.35
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.35
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-(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
[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
[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-[(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
[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-[(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,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
[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
[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
[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 92543076
[4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] thiophene-2-carboxylate
CID 11903850

Frequently Asked Questions

What is the IUPAC name of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The IUPAC name of [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) is [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate.
What is the SMILES notation for [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The canonical SMILES for [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate is C[C@@H]1C=CC[C@H]2C(=O)N(c3ccc(OC(=O)[C@@H]4CC(=O)N(c5ccccc5)C4)cc3)C(=O)[C@H]12.
What is the InChIKey of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
The InChIKey is QURIKTCPTRGTIR-NTWJOZFCSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-16-6-5-9-21-23(16)25(31)28(24(21)30)19-10-12-20(13-11-19)33-26(32)17-14-22(29)27(15-17)18-7-3-2-4-8-18/h2-8,10-13,16-17,21,23H,9,14-15H2,1H3/t16-,17-,21-,23-/m1/s1.
What are the key properties of [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate?
[4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] (3R)-5-oxo-1-phenylpyrrolidine-3-carboxylate is sourced from PubChem (CID 97267751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).