(3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

C31H21ClN2O6 — CID 98455521

About (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 98455521) has the molecular formula C31H21ClN2O6 and a molecular weight of 552.97 g/mol. Its IUPAC name is (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

• Compound Name: (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• PubChem CID: 98455521
• Molecular Formula: C31H21ClN2O6
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.11
• IUPAC Name: (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione
• SMILES: O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1
• InChI: InChI=1S/C31H21ClN2O6/c32-20-8-6-18(7-9-20)29(36)27-26-25(22-14-19(12-13-33(22)27)28(35)17-4-2-1-3-5-17)30(37)34(31(26)38)21-10-11-23-24(15-21)40-16-39-23/h1-15,22,25-27H,16H2/t22-,25-,26+,27-/m1/s1
• InChIKey: KADHBVQSMPDVFG-DRZCSJLFSA-N
• XLogP: 4.45
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
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 (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The IUPAC name of (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 98455521) is (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione.

What is the SMILES notation for (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The canonical SMILES for (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is O=C(C1=C[C@@H]2[C@H]3C(=O)N(c4ccc5c(c4)OCO5)C(=O)[C@@H]3[C@H](C(=O)c3ccc(Cl)cc3)N2C=C1)c1ccccc1.

What is the InChIKey of (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

The InChIKey is KADHBVQSMPDVFG-DRZCSJLFSA-N. The full InChI is InChI=1S/C31H21ClN2O6/c32-20-8-6-18(7-9-20)29(36)27-26-25(22-14-19(12-13-33(22)27)28(35)17-4-2-1-3-5-17)30(37)34(31(26)38)21-10-11-23-24(15-21)40-16-39-23/h1-15,22,25-27H,16H2/t22-,25-,26+,27-/m1/s1.

What are the key properties of (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione?

(3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 552.97 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4R,9aR,9bS)-2-(1,3-benzodioxol-5-yl)-8-benzoyl-4-(4-chlorobenzoyl)-3a,4,9a,9b-tetrahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 98455521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).