5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate

C53H37ClN8O6 — CID 162185692

IUPAC5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[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(Nc1ccccc1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIInChI=1S/C20H15N3O2.C19H13N3O2.C14H9ClN2O2/c1-25-20(24)13-7-8-15-17-12-21-10-9-16(17)19(23-18(15)11-13)22-14-5-3-2-4-6-14;23-19(24)12-6-7-14-16-11-20-9-8-15(16)18(22-17(14)10-12)21-13-4-2-1-3-5-13;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8/h2-12H,1H3,(H,22,23);1-11H,(H,21,22)(H,23,24);2-7H,1H3
InChIKeyZPPWGYZYNMQMFB-UHFFFAOYSA-N
MW917.38 g/mol
LogP11.76
Rot. Bonds7

About 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate

5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 162185692) has the molecular formula C53H37ClN8O6 and a molecular weight of 917.38 g/mol. Its IUPAC name is 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID162185692
Molecular FormulaC53H37ClN8O6
Molecular Weight917.38 g/mol
Exact Mass916.25
IUPAC Name5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[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(Nc1ccccc1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12
InChIInChI=1S/C20H15N3O2.C19H13N3O2.C14H9ClN2O2/c1-25-20(24)13-7-8-15-17-12-21-10-9-16(17)19(23-18(15)11-13)22-14-5-3-2-4-6-14;23-19(24)12-6-7-14-16-11-20-9-8-15(16)18(22-17(14)10-12)21-13-4-2-1-3-5-13;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8/h2-12H,1H3,(H,22,23);1-11H,(H,21,22)(H,23,24);2-7H,1H3
InChIKeyZPPWGYZYNMQMFB-UHFFFAOYSA-N
XLogP11.76
TPSA191.30 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.38
LogP ≤ 511.76
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-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[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-Anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942245
5-[2-(Dimethylamino)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942338
5-(Benzylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942345
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

Frequently Asked Questions

What is the IUPAC name of 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate (CID 162185692) is 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[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(Nc1ccccc1)c1ccncc12.O=C(O)c1ccc2c(c1)nc(Nc1ccccc1)c1ccncc12.
What is the InChIKey of 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is ZPPWGYZYNMQMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2.C19H13N3O2.C14H9ClN2O2/c1-25-20(24)13-7-8-15-17-12-21-10-9-16(17)19(23-18(15)11-13)22-14-5-3-2-4-6-14;23-19(24)12-6-7-14-16-11-20-9-8-15(16)18(22-17(14)10-12)21-13-4-2-1-3-5-13;1-19-14(18)8-2-3-9-11-7-16-5-4-10(11)13(15)17-12(9)6-8/h2-12H,1H3,(H,22,23);1-11H,(H,21,22)(H,23,24);2-7H,1H3.
What are the key properties of 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate?
5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 917.38 g/mol, XLogP of 11.76, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylic acid;methyl 5-anilinobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 162185692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).