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

C39H28Cl2N8O3 — CID 158826508

IUPAC5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
SMILESCOC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.NNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2.C19H14ClN5O/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)23-18-14-7-8-22-10-16(14)13-5-2-6-15(17(13)24-18)19(26)25-21/h2-11H,1H3,(H,23,24);1-10H,21H2,(H,23,24)(H,25,26)
InChIKeyIWNFEHAJZVNLPO-UHFFFAOYSA-N
MW727.61 g/mol
LogP8.75
Rot. Bonds6

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

5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate (PubChem CID 158826508) has the molecular formula C39H28Cl2N8O3 and a molecular weight of 727.61 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
PubChem CID158826508
Molecular FormulaC39H28Cl2N8O3
Molecular Weight727.61 g/mol
Exact Mass726.17
IUPAC Name5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate
SMILESCOC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.NNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2.C19H14ClN5O/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)23-18-14-7-8-22-10-16(14)13-5-2-6-15(17(13)24-18)19(26)25-21/h2-11H,1H3,(H,23,24);1-10H,21H2,(H,23,24)(H,25,26)
InChIKeyIWNFEHAJZVNLPO-UHFFFAOYSA-N
XLogP8.75
TPSA157.04 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.61
LogP ≤ 58.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
N-(3-chlorophenyl)-7-(1,3,4-oxadiazol-2-yl)benzo[c][2,6]naphthyridin-5-amine
CID 57393820
Methyl 5-(3-chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 57395611
2-Pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 164613866
Methyl 5-((3-chlorophenyl)amino)benzo[c][2,6]naphthyridine-8-carboxylate
CID 50942535
US10023557, Example 95
CID 118665172
US10023557, Example 92
CID 118665210
5-(3-Chloroanilino)-9-fluorobenzo[c][2,6]naphthyridine-7-carboxylic acid
CID 57876922
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylate
CID 57500683
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carbohydrazide
CID 57500698
Ethyl 5-[8-(3-chloroanilino)-1,7-naphthyridin-5-yl]pyridine-3-carboxylate
CID 57600358
Methyl 5-(3-chloroanilino)-9-methylbenzo[c][2,6]naphthyridine-8-carboxylate
CID 57876685

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
The IUPAC name of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate (CID 158826508) is 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;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-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate is COC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.NNC(=O)c1cccc2c1nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
The InChIKey is IWNFEHAJZVNLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2.C19H14ClN5O/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)23-18-14-7-8-22-10-16(14)13-5-2-6-15(17(13)24-18)19(26)25-21/h2-11H,1H3,(H,23,24);1-10H,21H2,(H,23,24)(H,25,26).
What are the key properties of 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate?
5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate has a molecular weight of 727.61 g/mol, XLogP of 8.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carbohydrazide;methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-7-carboxylate is sourced from PubChem (CID 158826508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).