5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

C61H44Cl2N12O4 — CID 159160874

About 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine

5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 159160874) has the molecular formula C61H44Cl2N12O4 and a molecular weight of 1080.01 g/mol. Its IUPAC name is 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

• Compound Name: 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
• PubChem CID: 159160874
• Molecular Formula: C61H44Cl2N12O4
• Molecular Weight: 1080.01 g/mol
• Exact Mass: 1078.30
• IUPAC Name: 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine
• SMILES: Clc1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(NCCc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ccncc12
• InChI: InChI=1S/C21H16ClN3O2.C20H13ClN6.C20H15N3O2/c22-15-3-1-2-13(10-15)6-9-24-20-17-7-8-23-12-18(17)16-5-4-14(21(26)27)11-19(16)25-20;21-13-2-1-3-14(9-13)24-20-16-6-7-22-10-17(16)15-5-4-12(8-18(15)25-20)19-11-23-27-26-19;24-20(25)14-6-7-15-17-12-21-9-8-16(17)19(23-18(15)10-14)22-11-13-4-2-1-3-5-13/h1-5,7-8,10-12H,6,9H2,(H,24,25)(H,26,27);1-10H,11H2,(H,24,25);1-10,12H,11H2,(H,22,23)(H,24,25)
• InChIKey: KKLSPGWRFHPRON-UHFFFAOYSA-N
• XLogP: 14.23
• TPSA: 225.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.01
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	5
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-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

The IUPAC name of 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine (CID 159160874) is 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine.

What is the SMILES notation for 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

The canonical SMILES for 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is Clc1cccc(Nc2nc3cc(C4=NN=NC4)ccc3c3cnccc23)c1.O=C(O)c1ccc2c(c1)nc(NCCc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ccncc12.

What is the InChIKey of 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

The InChIKey is KKLSPGWRFHPRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2.C20H13ClN6.C20H15N3O2/c22-15-3-1-2-13(10-15)6-9-24-20-17-7-8-23-12-18(17)16-5-4-14(21(26)27)11-19(16)25-20;21-13-2-1-3-14(9-13)24-20-16-6-7-22-10-17(16)15-5-4-12(8-18(15)25-20)19-11-23-27-26-19;24-20(25)14-6-7-15-17-12-21-9-8-16(17)19(23-18(15)10-14)22-11-13-4-2-1-3-5-13/h1-5,7-8,10-12H,6,9H2,(H,24,25)(H,26,27);1-10H,11H2,(H,24,25);1-10,12H,11H2,(H,22,23)(H,24,25).

What are the key properties of 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine?

5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 1080.01 g/mol, XLogP of 14.23, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid;5-[2-(3-chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid;N-(3-chlorophenyl)-8-(4H-triazol-5-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 159160874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).