3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

C25H23ClN4O6 — CID 163081314

About 3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide

3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (PubChem CID 163081314) has the molecular formula C25H23ClN4O6 and a molecular weight of 510.93 g/mol. Its IUPAC name is 3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• PubChem CID: 163081314
• Molecular Formula: C25H23ClN4O6
• Molecular Weight: 510.93 g/mol
• Exact Mass: 510.13
• IUPAC Name: 3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide
• SMILES: Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2
• InChI: InChI=1S/C25H23ClN4O6/c1-11-6-13-21(14(26)7-11)28-24(34)25(13)20-19(15(29-25)3-5-18(27)31)22(32)30(23(20)33)9-12-2-4-16-17(8-12)36-10-35-16/h2,4,6-8,15,19-20,29H,3,5,9-10H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20-,25+/m1/s1
• InChIKey: UBCMHGNPDGNOIC-NLJLEJFHSA-N
• XLogP: 1.56
• TPSA: 140.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.93
LogP ≤ 5	1.56
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,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide (CID 163081314) is 3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-5'-methyl-2',4,6-trioxospiro[1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3,3'-1H-indole]-1-yl]propanamide is Cc1cc(Cl)c2c(c1)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]31)C(=O)N2.

What is the InChIKey of 3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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 UBCMHGNPDGNOIC-NLJLEJFHSA-N. The full InChI is InChI=1S/C25H23ClN4O6/c1-11-6-13-21(14(26)7-11)28-24(34)25(13)20-19(15(29-25)3-5-18(27)31)22(32)30(23(20)33)9-12-2-4-16-17(8-12)36-10-35-16/h2,4,6-8,15,19-20,29H,3,5,9-10H2,1H3,(H2,27,31)(H,28,34)/t15-,19-,20-,25+/m1/s1.

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

3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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 510.93 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,3R,3aS,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-7'-chloro-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 163081314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).