6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C28H29N3O3 — CID 4287364

About 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 4287364) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

• Compound Name: 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• PubChem CID: 4287364
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
• SMILES: C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C1CC3CCC1C3)C2=O
• InChI: InChI=1S/C28H29N3O3/c1-2-13-30-24-17-31(23-15-18-11-12-19(23)14-18)27(32)25(24)26(29-28(30)33)20-7-6-10-22(16-20)34-21-8-4-3-5-9-21/h2-10,16,18-19,23,26H,1,11-15,17H2,(H,29,33)
• InChIKey: SMXSERCNSAJSBD-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The IUPAC name of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 4287364) is 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

What is the SMILES notation for 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The canonical SMILES for 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is C=CCN1C(=O)NC(c2cccc(Oc3ccccc3)c2)C2=C1CN(C1CC3CCC1C3)C2=O.

What is the InChIKey of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

The InChIKey is SMXSERCNSAJSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-2-13-30-24-17-31(23-15-18-11-12-19(23)14-18)27(32)25(24)26(29-28(30)33)20-7-6-10-22(16-20)34-21-8-4-3-5-9-21/h2-10,16,18-19,23,26H,1,11-15,17H2,(H,29,33).

What are the key properties of 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?

6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 455.56 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bicyclo[2.2.1]heptanyl)-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 4287364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).