aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane

C77H92ClN9O3 — CID 159934599

About aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane

aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane (PubChem CID 159934599) has the molecular formula C77H92ClN9O3 and a molecular weight of 1227.10 g/mol. Its IUPAC name is aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane.

Molecular Properties

• Compound Name: aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane
• PubChem CID: 159934599
• Molecular Formula: C77H92ClN9O3
• Molecular Weight: 1227.10 g/mol
• Exact Mass: 1225.70
• IUPAC Name: aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane
• SMILES: CC.CC.CC.CC.CC.CC.COc1nccc2cc(Cc3ccccc3)nc(Cl)c12.COc1nccc2cc(Cc3ccccc3)nc(Nc3ccccc3)c12.Nc1ccccc1.O=c1[nH]ccc2cc(Cc3ccccc3)nc(Nc3ccccc3)c12
• InChI: InChI=1S/C22H19N3O.C21H17N3O.C16H13ClN2O.C6H7N.6C2H6/c1-26-22-20-17(12-13-23-22)15-19(14-16-8-4-2-5-9-16)25-21(20)24-18-10-6-3-7-11-18;25-21-19-16(11-12-22-21)14-18(13-15-7-3-1-4-8-15)24-20(19)23-17-9-5-2-6-10-17;1-20-16-14-12(7-8-18-16)10-13(19-15(14)17)9-11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;6*1-2/h2-13,15H,14H2,1H3,(H,24,25);1-12,14H,13H2,(H,22,25)(H,23,24);2-8,10H,9H2,1H3;1-5H,7H2;6*1-2H3
• InChIKey: OABRLBBHTWTCRY-UHFFFAOYSA-N
• XLogP: 20.54
• TPSA: 165.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.10
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane?

The IUPAC name of aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane (CID 159934599) is aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane.

What is the SMILES notation for aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane?

The canonical SMILES for aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane is CC.CC.CC.CC.CC.CC.COc1nccc2cc(Cc3ccccc3)nc(Cl)c12.COc1nccc2cc(Cc3ccccc3)nc(Nc3ccccc3)c12.Nc1ccccc1.O=c1[nH]ccc2cc(Cc3ccccc3)nc(Nc3ccccc3)c12.

What is the InChIKey of aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane?

The InChIKey is OABRLBBHTWTCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O.C21H17N3O.C16H13ClN2O.C6H7N.6C2H6/c1-26-22-20-17(12-13-23-22)15-19(14-16-8-4-2-5-9-16)25-21(20)24-18-10-6-3-7-11-18;25-21-19-16(11-12-22-21)14-18(13-15-7-3-1-4-8-15)24-20(19)23-17-9-5-2-6-10-17;1-20-16-14-12(7-8-18-16)10-13(19-15(14)17)9-11-5-3-2-4-6-11;7-6-4-2-1-3-5-6;6*1-2/h2-13,15H,14H2,1H3,(H,24,25);1-12,14H,13H2,(H,22,25)(H,23,24);2-8,10H,9H2,1H3;1-5H,7H2;6*1-2H3.

What are the key properties of aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane?

aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane has a molecular weight of 1227.10 g/mol, XLogP of 20.54, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for aniline;8-anilino-6-benzyl-2H-2,7-naphthyridin-1-one;3-benzyl-1-chloro-8-methoxy-2,7-naphthyridine;3-benzyl-8-methoxy-N-phenyl-2,7-naphthyridin-1-amine;ethane is sourced from PubChem (CID 159934599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).