5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate

C39H26Cl2N6O4 — CID 157402709

IUPAC5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
SMILESCOC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2.C19H12ClN3O2/c1-26-20(25)16-7-3-6-14-17-11-22-9-8-15(17)19(24-18(14)16)23-13-5-2-4-12(21)10-13;20-11-3-1-4-12(9-11)22-18-14-7-8-21-10-16(14)13-5-2-6-15(19(24)25)17(13)23-18/h2-11H,1H3,(H,23,24);1-10H,(H,22,23)(H,24,25)
InChIKeyBNIWYUVYWRRMOZ-UHFFFAOYSA-N
MW713.58 g/mol
LogP9.84
Rot. Bonds6

About 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate (PubChem CID 157402709) has the molecular formula C39H26Cl2N6O4 and a molecular weight of 713.58 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
PubChem CID157402709
Molecular FormulaC39H26Cl2N6O4
Molecular Weight713.58 g/mol
Exact Mass712.14
IUPAC Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
SMILESCOC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2.C19H12ClN3O2/c1-26-20(25)16-7-3-6-14-17-11-22-9-8-15(17)19(24-18(14)16)23-13-5-2-4-12(21)10-13;20-11-3-1-4-12(9-11)22-18-14-7-8-21-10-16(14)13-5-2-6-15(19(24)25)17(13)23-18/h2-11H,1H3,(H,23,24);1-10H,(H,22,23)(H,24,25)
InChIKeyBNIWYUVYWRRMOZ-UHFFFAOYSA-N
XLogP9.84
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.58
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Silmitasertib
CID 24748573
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
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-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
5-(3-Chloroanilino)benzo[c][2,6]naphthyridine-9-carboxylic acid
CID 50941397
5-(3-Chloro-4-fluoroanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 50942441
Methyl 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 57395611
5-(3-chloro-N-methylanilino)benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57396210
5-[2-(3-Chlorophenyl)ethylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid
CID 57664131
2-[2-(2-Hydroxyethoxy)ethoxy]ethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 156861583

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
The IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate (CID 157402709) is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate.
What is the SMILES notation for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate is COC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.O=C(O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
The InChIKey is BNIWYUVYWRRMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2.C19H12ClN3O2/c1-26-20(25)16-7-3-6-14-17-11-22-9-8-15(17)19(24-18(14)16)23-13-5-2-4-12(21)10-13;20-11-3-1-4-12(9-11)22-18-14-7-8-21-10-16(14)13-5-2-6-15(19(24)25)17(13)23-18/h2-11H,1H3,(H,23,24);1-10H,(H,22,23)(H,24,25).
What are the key properties of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate has a molecular weight of 713.58 g/mol, XLogP of 9.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylic acid;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate is sourced from PubChem (CID 157402709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).