(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

C25H24N4O4 — CID 158847546

About (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one

(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (PubChem CID 158847546) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

Molecular Properties

• Compound Name: (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
• PubChem CID: 158847546
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one
• SMILES: [C-]#[N+]c1cc(OC(C)C)ccc1-c1nc(-c2cccc3c2C[C@H]2CC(=O)N(CCO)[C@@H]32)no1
• InChI: InChI=1S/C25H24N4O4/c1-14(2)32-16-7-8-19(21(13-16)26-3)25-27-24(28-33-25)18-6-4-5-17-20(18)11-15-12-22(31)29(9-10-30)23(15)17/h4-8,13-15,23,30H,9-12H2,1-2H3/t15-,23+/m0/s1
• InChIKey: HXIKQMBDOKROTA-NPMXOYFQSA-N
• XLogP: 4.18
• TPSA: 93.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

The IUPAC name of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one (CID 158847546) is (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one.

What is the SMILES notation for (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

The canonical SMILES for (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is [C-]#[N+]c1cc(OC(C)C)ccc1-c1nc(-c2cccc3c2C[C@H]2CC(=O)N(CCO)[C@@H]32)no1.

What is the InChIKey of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

The InChIKey is HXIKQMBDOKROTA-NPMXOYFQSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-14(2)32-16-7-8-19(21(13-16)26-3)25-27-24(28-33-25)18-6-4-5-17-20(18)11-15-12-22(31)29(9-10-30)23(15)17/h4-8,13-15,23,30H,9-12H2,1-2H3/t15-,23+/m0/s1.

What are the key properties of (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one?

(3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one has a molecular weight of 444.49 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8bR)-1-(2-hydroxyethyl)-5-[5-(2-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-3,3a,4,8b-tetrahydroindeno[1,2-b]pyrrol-2-one is sourced from PubChem (CID 158847546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).