(3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H29N3O6S — CID 2433340

About (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2433340) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 2433340
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: Cc1cc(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1
• InChI: InChI=1S/C26H29N3O6S/c1-17-14-23(24(30)16-28-25(31)21-8-3-4-9-22(21)26(28)32)18(2)29(17)19-6-5-7-20(15-19)36(33,34)27-10-12-35-13-11-27/h3-7,14-15,21-22H,8-13,16H2,1-2H3/t21-,22-/m0/s1
• InChIKey: WOIDODDHGHTBJI-VXKWHMMOSA-N
• XLogP: 2.25
• TPSA: 105.99 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2433340) is (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1.

What is the InChIKey of (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is WOIDODDHGHTBJI-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-17-14-23(24(30)16-28-25(31)21-8-3-4-9-22(21)26(28)32)18(2)29(17)19-6-5-7-20(15-19)36(33,34)27-10-12-35-13-11-27/h3-7,14-15,21-22H,8-13,16H2,1-2H3/t21-,22-/m0/s1.

What are the key properties of (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

(3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 511.60 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aS)-2-[2-[2,5-dimethyl-1-(3-morpholin-4-ylsulfonylphenyl)pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2433340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).