1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde

C19H16N2O5 — CID 126517842

About 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde

1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde (PubChem CID 126517842) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde
• PubChem CID: 126517842
• Molecular Formula: C19H16N2O5
• Molecular Weight: 352.35 g/mol
• Exact Mass: 352.11
• IUPAC Name: 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde
• SMILES: O=CC1(CO)C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C21
• InChI: InChI=1S/C19H16N2O5/c22-8-19(9-23)16-12-7-10(1-3-13(12)26-17(16)19)25-14-5-6-20-18-11(14)2-4-15(24)21-18/h1,3,5-8,16-17,23H,2,4,9H2,(H,20,21,24)
• InChIKey: XSHWWRDYCXDDLR-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 97.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.35
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	2
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 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde?

The IUPAC name of 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde (CID 126517842) is 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde.

What is the SMILES notation for 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde?

The canonical SMILES for 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde is O=CC1(CO)C2Oc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C21.

What is the InChIKey of 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde?

The InChIKey is XSHWWRDYCXDDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O5/c22-8-19(9-23)16-12-7-10(1-3-13(12)26-17(16)19)25-14-5-6-20-18-11(14)2-4-15(24)21-18/h1,3,5-8,16-17,23H,2,4,9H2,(H,20,21,24).

What are the key properties of 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde?

1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde has a molecular weight of 352.35 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(hydroxymethyl)-5-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carbaldehyde is sourced from PubChem (CID 126517842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).