(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C29H30N2O4 — CID 124908626

IUPAC(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@H]([C@@H]2CC(=O)N(c3cccc(C)c3C)C2=O)C[C@@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12
InChIInChI=1S/C29H30N2O4/c1-15-8-6-10-23(18(15)4)30-25(32)14-21(27(30)33)20-12-17(3)26-22(13-20)28(34)31(29(26)35)24-11-7-9-16(2)19(24)5/h6-12,20-22,26H,13-14H2,1-5H3/t20-,21-,22-,26-/m0/s1
InChIKeyRLHXENKQXDBNOX-YGWSKSRPSA-N
MW470.57 g/mol
LogP4.57
Rot. Bonds3

About (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 124908626) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID124908626
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=C[C@H]([C@@H]2CC(=O)N(c3cccc(C)c3C)C2=O)C[C@@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12
InChIInChI=1S/C29H30N2O4/c1-15-8-6-10-23(18(15)4)30-25(32)14-21(27(30)33)20-12-17(3)26-22(13-20)28(34)31(29(26)35)24-11-7-9-16(2)19(24)5/h6-12,20-22,26H,13-14H2,1-5H3/t20-,21-,22-,26-/m0/s1
InChIKeyRLHXENKQXDBNOX-YGWSKSRPSA-N
XLogP4.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 124908626) is (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1=C[C@H]([C@@H]2CC(=O)N(c3cccc(C)c3C)C2=O)C[C@@H]2C(=O)N(c3cccc(C)c3C)C(=O)[C@@H]12.
What is the InChIKey of (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RLHXENKQXDBNOX-YGWSKSRPSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-15-8-6-10-23(18(15)4)30-25(32)14-21(27(30)33)20-12-17(3)26-22(13-20)28(34)31(29(26)35)24-11-7-9-16(2)19(24)5/h6-12,20-22,26H,13-14H2,1-5H3/t20-,21-,22-,26-/m0/s1.
What are the key properties of (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
(3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 470.57 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aR)-2-(2,3-dimethylphenyl)-5-[(3S)-1-(2,3-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-7-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 124908626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).