5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine

C39H26Cl2N10O2 — CID 158957853

About 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine (PubChem CID 158957853) has the molecular formula C39H26Cl2N10O2 and a molecular weight of 737.61 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine.

Molecular Properties

• Compound Name: 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine
• PubChem CID: 158957853
• Molecular Formula: C39H26Cl2N10O2
• Molecular Weight: 737.61 g/mol
• Exact Mass: 736.16
• IUPAC Name: 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine
• SMILES: Clc1cccc(Nc2nc3cc(-c4nnco4)ccc3c3cnccc23)c1.NNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
• InChI: InChI=1S/C20H12ClN5O.C19H14ClN5O/c21-13-2-1-3-14(9-13)24-19-16-6-7-22-10-17(16)15-5-4-12(8-18(15)25-19)20-26-23-11-27-20;20-12-2-1-3-13(9-12)23-18-15-6-7-22-10-16(15)14-5-4-11(19(26)25-21)8-17(14)24-18/h1-11H,(H,24,25);1-10H,21H2,(H,23,24)(H,25,26)
• InChIKey: JMFVOQLJQIOATG-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 169.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.61
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine?

The IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine (CID 158957853) is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine.

What is the SMILES notation for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine?

The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine is Clc1cccc(Nc2nc3cc(-c4nnco4)ccc3c3cnccc23)c1.NNC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.

What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine?

The InChIKey is JMFVOQLJQIOATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN5O.C19H14ClN5O/c21-13-2-1-3-14(9-13)24-19-16-6-7-22-10-17(16)15-5-4-12(8-18(15)25-19)20-26-23-11-27-20;20-12-2-1-3-13(9-12)23-18-15-6-7-22-10-16(15)14-5-4-11(19(26)25-21)8-17(14)24-18/h1-11H,(H,24,25);1-10H,21H2,(H,23,24)(H,25,26).

What are the key properties of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine?

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine has a molecular weight of 737.61 g/mol, XLogP of 9.01, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carbohydrazide;N-(3-chlorophenyl)-8-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine is sourced from PubChem (CID 158957853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).