4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde

C30H20N2O6 — CID 10983963

About 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde

4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde (PubChem CID 10983963) has the molecular formula C30H20N2O6 and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde
• PubChem CID: 10983963
• Molecular Formula: C30H20N2O6
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.13
• IUPAC Name: 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde
• SMILES: O=Cc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1
• InChI: InChI=1S/C30H20N2O6/c33-15-17-5-7-18(8-6-17)23-11-12-25(38-23)30(35)32-14-21-27(31-22-4-2-1-3-20(22)29(21)34)28(32)19-9-10-24-26(13-19)37-16-36-24/h1-13,15,28H,14,16H2,(H,31,34)
• InChIKey: UWCZSTHYLRBLJW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 101.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde?

The IUPAC name of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde (CID 10983963) is 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde.

What is the SMILES notation for 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde?

The canonical SMILES for 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde is O=Cc1ccc(-c2ccc(C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3c3ccc4c(c3)OCO4)o2)cc1.

What is the InChIKey of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde?

The InChIKey is UWCZSTHYLRBLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O6/c33-15-17-5-7-18(8-6-17)23-11-12-25(38-23)30(35)32-14-21-27(31-22-4-2-1-3-20(22)29(21)34)28(32)19-9-10-24-26(13-19)37-16-36-24/h1-13,15,28H,14,16H2,(H,31,34).

What are the key properties of 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde?

4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde has a molecular weight of 504.50 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-(1,3-benzodioxol-5-yl)-9-oxo-3,4-dihydro-1H-pyrrolo[3,4-b]quinoline-2-carbonyl]furan-2-yl]benzaldehyde is sourced from PubChem (CID 10983963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).