5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate

C33H21Cl2N5O4 — CID 158689998

IUPAC5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1cnccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cnccc12
InChIInChI=1S/C19H12ClN3O2.C14H9ClN2O2/c20-12-2-1-3-13(9-12)22-18-16-10-21-7-6-14(16)15-5-4-11(19(24)25)8-17(15)23-18;1-19-14(18)8-2-3-10-9-4-5-16-7-11(9)13(15)17-12(10)6-8/h1-10H,(H,22,23)(H,24,25);2-7H,1H3
InChIKeyIGFJTKFBAAIQGG-UHFFFAOYSA-N
MW622.47 g/mol
LogP8.10
Rot. Bonds4

About 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate

5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate (PubChem CID 158689998) has the molecular formula C33H21Cl2N5O4 and a molecular weight of 622.47 g/mol. Its IUPAC name is 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate
PubChem CID158689998
Molecular FormulaC33H21Cl2N5O4
Molecular Weight622.47 g/mol
Exact Mass621.10
IUPAC Name5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)c1cnccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cnccc12
InChIInChI=1S/C19H12ClN3O2.C14H9ClN2O2/c20-12-2-1-3-13(9-12)22-18-16-10-21-7-6-14(16)15-5-4-11(19(24)25)8-17(15)23-18;1-19-14(18)8-2-3-10-9-4-5-16-7-11(9)13(15)17-12(10)6-8/h1-10H,(H,22,23)(H,24,25);2-7H,1H3
InChIKeyIGFJTKFBAAIQGG-UHFFFAOYSA-N
XLogP8.10
TPSA127.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.47
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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
2,2-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-(4-Chlorophenyl)-3-(ethylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 56835080
5-(3-Chlorophenylamino)benzo[c][2,6]naphthyridine-7-carboxylic acid
CID 50941395
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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate?
The IUPAC name of 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate (CID 158689998) is 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate.
What is the SMILES notation for 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate?
The canonical SMILES for 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)c1cnccc12.O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1cnccc12.
What is the InChIKey of 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate?
The InChIKey is IGFJTKFBAAIQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2.C14H9ClN2O2/c20-12-2-1-3-13(9-12)22-18-16-10-21-7-6-14(16)15-5-4-11(19(24)25)8-17(15)23-18;1-19-14(18)8-2-3-10-9-4-5-16-7-11(9)13(15)17-12(10)6-8/h1-10H,(H,22,23)(H,24,25);2-7H,1H3.
What are the key properties of 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate?
5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate has a molecular weight of 622.47 g/mol, XLogP of 8.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloroanilino)benzo[c][2,7]naphthyridine-8-carboxylic acid;methyl 5-chlorobenzo[c][2,7]naphthyridine-8-carboxylate is sourced from PubChem (CID 158689998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).