(3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C29H24ClN3O4 — CID 6584584

About (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 6584584) has the molecular formula C29H24ClN3O4 and a molecular weight of 513.98 g/mol. Its IUPAC name is (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 6584584
• Molecular Formula: C29H24ClN3O4
• Molecular Weight: 513.98 g/mol
• Exact Mass: 513.15
• IUPAC Name: (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: CCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cc4ccccc4nc3Cl)C2=O)cc1
• InChI: InChI=1S/C29H24ClN3O4/c1-2-16-36-21-14-12-19(13-15-21)32-28(34)24-25(22-17-18-8-6-7-11-23(18)31-27(22)30)33(37-26(24)29(32)35)20-9-4-3-5-10-20/h3-15,17,24-26H,2,16H2,1H3/t24-,25-,26-/m0/s1
• InChIKey: HZSICYNQWBCOCM-GSDHBNRESA-N
• XLogP: 5.73
• TPSA: 71.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.98
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 6584584) is (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

What is the SMILES notation for (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The canonical SMILES for (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is CCCOc1ccc(N2C(=O)[C@@H]3[C@H](ON(c4ccccc4)[C@H]3c3cc4ccccc4nc3Cl)C2=O)cc1.

What is the InChIKey of (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The InChIKey is HZSICYNQWBCOCM-GSDHBNRESA-N. The full InChI is InChI=1S/C29H24ClN3O4/c1-2-16-36-21-14-12-19(13-15-21)32-28(34)24-25(22-17-18-8-6-7-11-23(18)31-27(22)30)33(37-26(24)29(32)35)20-9-4-3-5-10-20/h3-15,17,24-26H,2,16H2,1H3/t24-,25-,26-/m0/s1.

What are the key properties of (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

(3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 513.98 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aS,6aS)-3-(2-chloroquinolin-3-yl)-2-phenyl-5-(4-propoxyphenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 6584584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).