[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

C27H28N2O5 — CID 100808063

IUPAC[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
SMILESCc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1
InChIInChI=1S/C27H28N2O5/c1-16-5-3-6-19(11-16)28-15-18(13-24(28)30)27(33)34-21-8-4-7-20(14-21)29-25(31)22-10-9-17(2)12-23(22)26(29)32/h3-8,11,14,17-18,22-23H,9-10,12-13,15H2,1-2H3/t17-,18+,22-,23+/m1/s1
InChIKeyHPVLVWRGINXZCD-FKKSXTGDSA-N
MW460.53 g/mol
LogP3.88
Rot. Bonds4

About [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

[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 (PubChem CID 100808063) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID100808063
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[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
SMILESCc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1
InChIInChI=1S/C27H28N2O5/c1-16-5-3-6-19(11-16)28-15-18(13-24(28)30)27(33)34-21-8-4-7-20(14-21)29-25(31)22-10-9-17(2)12-23(22)26(29)32/h3-8,11,14,17-18,22-23H,9-10,12-13,15H2,1-2H3/t17-,18+,22-,23+/m1/s1
InChIKeyHPVLVWRGINXZCD-FKKSXTGDSA-N
XLogP3.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3aR,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716350
[4-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716351
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] (3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 27904457
[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
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999
(3aR,5R,7aR)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297998
[4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] (3R)-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 98214839
[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-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]phenyl] (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 124716017
[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-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 124772777

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1cccc(N2C[C@@H](C(=O)Oc3cccc(N4C(=O)[C@H]5C[C@H](C)CC[C@H]5C4=O)c3)CC2=O)c1.
What is the InChIKey of [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?
The InChIKey is HPVLVWRGINXZCD-FKKSXTGDSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-16-5-3-6-19(11-16)28-15-18(13-24(28)30)27(33)34-21-8-4-7-20(14-21)29-25(31)22-10-9-17(2)12-23(22)26(29)32/h3-8,11,14,17-18,22-23H,9-10,12-13,15H2,1-2H3/t17-,18+,22-,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 460.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 100808063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).