1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine

C51H31N9O3 — CID 141300030

About 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine

1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine (PubChem CID 141300030) has the molecular formula C51H31N9O3 and a molecular weight of 817.87 g/mol. Its IUPAC name is 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine.

Molecular Properties

• Compound Name: 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine
• PubChem CID: 141300030
• Molecular Formula: C51H31N9O3
• Molecular Weight: 817.87 g/mol
• Exact Mass: 817.25
• IUPAC Name: 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine
• SMILES: C1=NCCN1c1nc2c(-c3ccon3)c(-c3ccc4ccccc4n3)c(-c3ccc4cccnc4n3)c(-c3cccc4c3Nc3ccccc3O4)c2c2cccc(-c3ncco3)c12
• InChI: InChI=1S/C51H31N9O3/c1-2-13-34-29(8-1)17-19-36(55-34)45-44(37-20-18-30-9-7-22-53-49(30)57-37)42(32-11-6-16-40-47(32)56-35-14-3-4-15-39(35)63-40)43-31-10-5-12-33(51-54-24-27-61-51)41(31)50(60-25-23-52-28-60)58-48(43)46(45)38-21-26-62-59-38/h1-22,24,26-28,56H,23,25H2
• InChIKey: AODXMYCZZBYINA-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 140.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.87
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine?

The IUPAC name of 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine (CID 141300030) is 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine.

What is the SMILES notation for 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine?

The canonical SMILES for 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine is C1=NCCN1c1nc2c(-c3ccon3)c(-c3ccc4ccccc4n3)c(-c3ccc4cccnc4n3)c(-c3cccc4c3Nc3ccccc3O4)c2c2cccc(-c3ncco3)c12.

What is the InChIKey of 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine?

The InChIKey is AODXMYCZZBYINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N9O3/c1-2-13-34-29(8-1)17-19-36(55-34)45-44(37-20-18-30-9-7-22-53-49(30)57-37)42(32-11-6-16-40-47(32)56-35-14-3-4-15-39(35)63-40)43-31-10-5-12-33(51-54-24-27-61-51)41(31)50(60-25-23-52-28-60)58-48(43)46(45)38-21-26-62-59-38/h1-22,24,26-28,56H,23,25H2.

What are the key properties of 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine?

1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine has a molecular weight of 817.87 g/mol, XLogP of 11.89, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4,5-dihydroimidazol-1-yl)-2-(1,8-naphthyridin-2-yl)-4-(1,2-oxazol-3-yl)-7-(1,3-oxazol-2-yl)-3-quinolin-2-ylphenanthridin-1-yl]-10H-phenoxazine is sourced from PubChem (CID 141300030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).