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

C27H20ClN3O3 — CID 98350606

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

(3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98350606) has the molecular formula C27H20ClN3O3 and a molecular weight of 469.93 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

• Compound Name: (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• PubChem CID: 98350606
• Molecular Formula: C27H20ClN3O3
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.12
• IUPAC Name: (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
• SMILES: Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc4ccccc4nc3Cl)C2=O)cc1
• InChI: InChI=1S/C27H20ClN3O3/c1-16-11-13-18(14-12-16)30-26(32)22-23(20-15-17-7-5-6-10-21(17)29-25(20)28)31(34-24(22)27(30)33)19-8-3-2-4-9-19/h2-15,22-24H,1H3/t22-,23+,24-/m1/s1
• InChIKey: ZQMYTSYIOLXNNG-TZRRMPRUSA-N
• XLogP: 5.25
• TPSA: 62.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?

The IUPAC name of (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98350606) is (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

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

The canonical SMILES for (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H](ON(c4ccccc4)[C@H]3c3cc4ccccc4nc3Cl)C2=O)cc1.

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

The InChIKey is ZQMYTSYIOLXNNG-TZRRMPRUSA-N. The full InChI is InChI=1S/C27H20ClN3O3/c1-16-11-13-18(14-12-16)30-26(32)22-23(20-15-17-7-5-6-10-21(17)29-25(20)28)31(34-24(22)27(30)33)19-8-3-2-4-9-19/h2-15,22-24H,1H3/t22-,23+,24-/m1/s1.

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

(3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 469.93 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6aR)-3-(2-chloroquinolin-3-yl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98350606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).