(1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

C27H28N4O6 — CID 124801482

About (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione

(1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (PubChem CID 124801482) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

Molecular Properties

• Compound Name: (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• PubChem CID: 124801482
• Molecular Formula: C27H28N4O6
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.20
• IUPAC Name: (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione
• SMILES: COc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)N(CC(=O)N5CCOCC5)c5ccccc54)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C27H28N4O6/c1-16-22-23(25(34)31(24(22)33)17-7-9-18(36-2)10-8-17)27(28-16)19-5-3-4-6-20(19)30(26(27)35)15-21(32)29-11-13-37-14-12-29/h3-10,16,22-23,28H,11-15H2,1-2H3/t16-,22+,23-,27+/m0/s1
• InChIKey: JTDJJSRSQXJBQW-RLYVMWQUSA-N
• XLogP: 0.89
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The IUPAC name of (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione (CID 124801482) is (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione.

What is the SMILES notation for (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The canonical SMILES for (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is COc1ccc(N2C(=O)[C@@H]3[C@H](C)N[C@@]4(C(=O)N(CC(=O)N5CCOCC5)c5ccccc54)[C@@H]3C2=O)cc1.

What is the InChIKey of (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

The InChIKey is JTDJJSRSQXJBQW-RLYVMWQUSA-N. The full InChI is InChI=1S/C27H28N4O6/c1-16-22-23(25(34)31(24(22)33)17-7-9-18(36-2)10-8-17)27(28-16)19-5-3-4-6-20(19)30(26(27)35)15-21(32)29-11-13-37-14-12-29/h3-10,16,22-23,28H,11-15H2,1-2H3/t16-,22+,23-,27+/m0/s1.

What are the key properties of (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione?

(1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione has a molecular weight of 504.54 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,3aR,6aS)-5-(4-methoxyphenyl)-1-methyl-1'-(2-morpholin-4-yl-2-oxoethyl)spiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-indole]-2',4,6-trione is sourced from PubChem (CID 124801482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).