5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid

C21H17N3O2 — CID 50942347

IUPAC5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIInChI=1S/C21H17N3O2/c25-21(26)15-6-7-16-18-13-22-10-9-17(18)20(24-19(16)12-15)23-11-8-14-4-2-1-3-5-14/h1-7,9-10,12-13H,8,11H2,(H,23,24)(H,25,26)
InChIKeyXNRLOZWUTBNQJG-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.14
Rot. Bonds5

About 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid

5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid (PubChem CID 50942347) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
PubChem CID50942347
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12
InChIInChI=1S/C21H17N3O2/c25-21(26)15-6-7-16-18-13-22-10-9-17(18)20(24-19(16)12-15)23-11-8-14-4-2-1-3-5-14/h1-7,9-10,12-13H,8,11H2,(H,23,24)(H,25,26)
InChIKeyXNRLOZWUTBNQJG-UHFFFAOYSA-N
XLogP4.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The IUPAC name of 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid (CID 50942347) is 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The canonical SMILES for 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid is O=C(O)c1ccc2c(c1)nc(NCCc1ccccc1)c1ccncc12.
What is the InChIKey of 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
The InChIKey is XNRLOZWUTBNQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-21(26)15-6-7-16-18-13-22-10-9-17(18)20(24-19(16)12-15)23-11-8-14-4-2-1-3-5-14/h1-7,9-10,12-13H,8,11H2,(H,23,24)(H,25,26).
What are the key properties of 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid?
5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid has a molecular weight of 343.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethylamino)benzo[c][2,6]naphthyridine-8-carboxylic acid is sourced from PubChem (CID 50942347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).