5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C56H42ClFN12O2 — CID 157336746

About 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 157336746) has the molecular formula C56H42ClFN12O2 and a molecular weight of 969.49 g/mol. Its IUPAC name is 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

• Compound Name: 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
• PubChem CID: 157336746
• Molecular Formula: C56H42ClFN12O2
• Molecular Weight: 969.49 g/mol
• Exact Mass: 968.32
• IUPAC Name: 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
• SMILES: CN(C)CCNc1nc2cc(C#N)ccc2c2cnccc12.COC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12.N#Cc1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
• InChI: InChI=1S/C20H13ClFN3O2.C19H12N4.C17H17N5/c1-27-20(26)11-2-4-13-15-10-23-7-6-14(15)19(25-18(13)8-11)24-12-3-5-17(22)16(21)9-12;20-11-13-6-7-15-17-12-21-9-8-16(17)19(23-18(15)10-13)22-14-4-2-1-3-5-14;1-22(2)8-7-20-17-14-5-6-19-11-15(14)13-4-3-12(10-18)9-16(13)21-17/h2-10H,1H3,(H,24,25);1-10,12H,(H,22,23);3-6,9,11H,7-8H2,1-2H3,(H,20,21)
• InChIKey: BFXRHTIJOGCLOS-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 190.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.49
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

The IUPAC name of 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 157336746) is 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

What is the SMILES notation for 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

The canonical SMILES for 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is CN(C)CCNc1nc2cc(C#N)ccc2c2cnccc12.COC(=O)c1ccc2c(c1)nc(Nc1ccc(F)c(Cl)c1)c1ccncc12.N#Cc1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12.

What is the InChIKey of 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

The InChIKey is BFXRHTIJOGCLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClFN3O2.C19H12N4.C17H17N5/c1-27-20(26)11-2-4-13-15-10-23-7-6-14(15)19(25-18(13)8-11)24-12-3-5-17(22)16(21)9-12;20-11-13-6-7-15-17-12-21-9-8-16(17)19(23-18(15)10-13)22-14-4-2-1-3-5-14;1-22(2)8-7-20-17-14-5-6-19-11-15(14)13-4-3-12(10-18)9-16(13)21-17/h2-10H,1H3,(H,24,25);1-10,12H,(H,22,23);3-6,9,11H,7-8H2,1-2H3,(H,20,21).

What are the key properties of 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?

5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 969.49 g/mol, XLogP of 12.13, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anilinobenzo[c][2,6]naphthyridine-8-carbonitrile;5-[2-(dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carbonitrile;methyl 5-(3-chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 157336746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).