(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C25H22N2O4 — CID 7801179

IUPAC(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C25H22N2O4/c1-15-18(20-14-21(28)26(24(20)30)16-8-4-2-5-9-16)12-13-19-22(15)25(31)27(23(19)29)17-10-6-3-7-11-17/h2-11,19-20,22H,12-14H2,1H3/t19-,20-,22-/m0/s1
InChIKeyALCZTTLSWRLVRM-ONTIZHBOSA-N
MW414.46 g/mol
LogP3.48
Rot. Bonds3

About (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7801179) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID7801179
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12
InChIInChI=1S/C25H22N2O4/c1-15-18(20-14-21(28)26(24(20)30)16-8-4-2-5-9-16)12-13-19-22(15)25(31)27(23(19)29)17-10-6-3-7-11-17/h2-11,19-20,22H,12-14H2,1H3/t19-,20-,22-/m0/s1
InChIKeyALCZTTLSWRLVRM-ONTIZHBOSA-N
XLogP3.48
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 53.48
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

(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
(3S)-3-(5-amino-1,3-dimethylpyrazol-4-yl)-1-phenylpyrrolidine-2,5-dione
CID 95391546
5-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-2-phenyl-3a,4,5,9b-tetrahydropyrrolo[3,4-f]quinoline-1,3-dione
CID 12579892
(3R)-3-(1H-indol-3-yl)-1-phenylpyrrolidine-2,5-dione
CID 919331
(3aR,5S,6R,7aS)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98120036
(3aS,5S,6S,7aR)-5,6-dibromo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11862907
2-phenyl-5-propan-2-ylidene-3a,4,6,6a-tetrahydrocyclopenta[c]pyrrole-1,3-dione
CID 620418
(3R)-1-phenyl-3-(trifluoromethyl)pyrrolidine-2,5-dione
CID 138974226
4-methyl-2-phenyl-6,6a-dihydro-5H-cyclopenta[c]pyrrole-1,3-dione
CID 72723683
(1S,2S,6R,7R)-4-phenyl-4-azatetracyclo[13.6.0.02,6.07,14]henicos-14-ene-3,5-dione
CID 22296712
1-(4-methoxyphenyl)-3-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)pyrrolidine-2,5-dione
CID 5240208
1,4-diphenylpiperidine-2,6-dione
CID 2812798

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (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) is (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1=C([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ALCZTTLSWRLVRM-ONTIZHBOSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-15-18(20-14-21(28)26(24(20)30)16-8-4-2-5-9-16)12-13-19-22(15)25(31)27(23(19)29)17-10-6-3-7-11-17/h2-11,19-20,22H,12-14H2,1H3/t19-,20-,22-/m0/s1.
What are the key properties of (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 414.46 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-6-[(3S)-2,5-dioxo-1-phenylpyrrolidin-3-yl]-7-methyl-2-phenyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7801179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).