3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C28H32N4O6 — CID 163082108

About 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 163082108) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-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-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 163082108
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@H]3C2=O)cc1OC
• InChI: InChI=1S/C28H32N4O6/c1-14-11-15(2)24-17(12-14)28(27(36)30-24)23-22(18(31-28)6-8-21(29)33)25(34)32(26(23)35)10-9-16-5-7-19(37-3)20(13-16)38-4/h5,7,11-13,18,22-23,31H,6,8-10H2,1-4H3,(H2,29,33)(H,30,36)/t18-,22-,23-,28-/m1/s1
• InChIKey: BNUMKFBPNOFSJR-VUZJQGPZSA-N
• XLogP: 1.55
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	3
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 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-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-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 163082108) is 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-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-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-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-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is COc1ccc(CCN2C(=O)[C@@H]3[C@@H](CCC(N)=O)N[C@@]4(C(=O)Nc5c(C)cc(C)cc54)[C@H]3C2=O)cc1OC.

What is the InChIKey of 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

The InChIKey is BNUMKFBPNOFSJR-VUZJQGPZSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-14-11-15(2)24-17(12-14)28(27(36)30-24)23-22(18(31-28)6-8-21(29)33)25(34)32(26(23)35)10-9-16-5-7-19(37-3)20(13-16)38-4/h5,7,11-13,18,22-23,31H,6,8-10H2,1-4H3,(H2,29,33)(H,30,36)/t18-,22-,23-,28-/m1/s1.

What are the key properties of 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide?

3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-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 520.59 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3S,3aS,6aS)-5-[2-(3,4-dimethoxyphenyl)ethyl]-5',7'-dimethyl-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 163082108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).