3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C21H26N4O5 — CID 7641776

About 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 7641776) has the molecular formula C21H26N4O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 7641776
• Molecular Formula: C21H26N4O5
• Molecular Weight: 414.46 g/mol
• Exact Mass: 414.19
• IUPAC Name: 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O
• InChI: InChI=1S/C21H26N4O5/c1-11-4-5-13-12(10-11)21(20(29)23-13)17-16(14(24-21)6-7-15(22)26)18(27)25(19(17)28)8-3-9-30-2/h4-5,10,14,16-17,24H,3,6-9H2,1-2H3,(H2,22,26)(H,23,29)/t14-,16+,17-,21+/m0/s1
• InChIKey: PMHUHHUBVGXDOS-YHXHNGJMSA-N
• XLogP: 0.02
• TPSA: 130.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.46
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The IUPAC name of 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 7641776) is 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide.

What is the SMILES notation for 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The canonical SMILES for 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is COCCCN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)Nc4ccc(C)cc43)[C@@H]2C1=O.

What is the InChIKey of 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is PMHUHHUBVGXDOS-YHXHNGJMSA-N. The full InChI is InChI=1S/C21H26N4O5/c1-11-4-5-13-12(10-11)21(20(29)23-13)17-16(14(24-21)6-7-15(22)26)18(27)25(19(17)28)8-3-9-30-2/h4-5,10,14,16-17,24H,3,6-9H2,1-2H3,(H2,22,26)(H,23,29)/t14-,16+,17-,21+/m0/s1.

What are the key properties of 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide has a molecular weight of 414.46 g/mol, XLogP of 0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,3S,3aR,6aS)-5-(3-methoxypropyl)-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is sourced from PubChem (CID 7641776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).