5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate

C53H35Cl3N8O6 — CID 161313314

IUPAC5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2.C19H12ClN3O2.C14H9ClN2O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8/h2-11H,1H3,(H,23,24);1-10H,(H,22,23)(H,24,25);2-7H,1H3
InChIKeyVJEDJVWJUQYXNI-UHFFFAOYSA-N
MW986.27 g/mol
LogP13.07
Rot. Bonds7

About 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 161313314) has the molecular formula C53H35Cl3N8O6 and a molecular weight of 986.27 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID161313314
Molecular FormulaC53H35Cl3N8O6
Molecular Weight986.27 g/mol
Exact Mass984.17
IUPAC Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2.C19H12ClN3O2.C14H9ClN2O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8/h2-11H,1H3,(H,23,24);1-10H,(H,22,23)(H,24,25);2-7H,1H3
InChIKeyVJEDJVWJUQYXNI-UHFFFAOYSA-N
XLogP13.07
TPSA191.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500986.27
LogP ≤ 513.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate with MolForge

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Related Compounds

Silmitasertib
CID 24748573
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
2,2-Difluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861578
2-Iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861582
2-Hydroxyethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861586
2-Fluoroethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861591
5-(2-Phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942347
5-(3-Phenylpropylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942437
5-(3-Chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942441
5-(2-Chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942444
5-(3-Chloroanilino)pyrazino[2,3-c]quinoline-8-carboxylic acid
CID 50942730
5-(3-Chloroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 50942731

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate (CID 161313314) is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)c1ccncc12.COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is VJEDJVWJUQYXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2.C19H12ClN3O2.C14H9ClN2O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14;20-12-2-1-3-13(9-12)22-18-15-6-7-21-10-16(15)14-5-4-11(19(24)25)8-17(14)23-18;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8/h2-11H,1H3,(H,23,24);1-10H,(H,22,23)(H,24,25);2-7H,1H3.
What are the key properties of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 986.27 g/mol, XLogP of 13.07, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 161313314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).