2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione

C33H29N3O5 — CID 142665254

About 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione

2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione (PubChem CID 142665254) has the molecular formula C33H29N3O5 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione
• PubChem CID: 142665254
• Molecular Formula: C33H29N3O5
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.21
• IUPAC Name: 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione
• SMILES: COc1ccc(N2Cc3cnc(CN4C(=O)c5ccccc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1
• InChI: InChI=1S/C33H29N3O5/c1-21(12-13-22-8-4-3-5-9-22)41-30-17-25(14-15-29(30)40-2)35-19-23-18-34-24(16-28(23)33(35)39)20-36-31(37)26-10-6-7-11-27(26)32(36)38/h3-11,14-18,21H,12-13,19-20H2,1-2H3
• InChIKey: ZAVCYSCLKMTBCY-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione (CID 142665254) is 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione is COc1ccc(N2Cc3cnc(CN4C(=O)c5ccccc5C4=O)cc3C2=O)cc1OC(C)CCc1ccccc1.

What is the InChIKey of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione?

The InChIKey is ZAVCYSCLKMTBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O5/c1-21(12-13-22-8-4-3-5-9-22)41-30-17-25(14-15-29(30)40-2)35-19-23-18-34-24(16-28(23)33(35)39)20-36-31(37)26-10-6-7-11-27(26)32(36)38/h3-11,14-18,21H,12-13,19-20H2,1-2H3.

What are the key properties of 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione?

2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione has a molecular weight of 547.61 g/mol, XLogP of 5.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-methoxy-3-(4-phenylbutan-2-yloxy)phenyl]-1-oxo-3H-pyrrolo[3,4-c]pyridin-6-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 142665254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).