2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

C21H15ClIN3O2 — CID 156861582

IUPAC2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCI)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H15ClIN3O2/c22-14-2-1-3-15(11-14)25-20-17-6-8-24-12-18(17)16-5-4-13(10-19(16)26-20)21(27)28-9-7-23/h1-6,8,10-12H,7,9H2,(H,25,26)
InChIKeyPNQOONYTDXMPLQ-UHFFFAOYSA-N
MW503.73 g/mol
LogP5.77
Rot. Bonds5

About 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate

2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 156861582) has the molecular formula C21H15ClIN3O2 and a molecular weight of 503.73 g/mol. Its IUPAC name is 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID156861582
Molecular FormulaC21H15ClIN3O2
Molecular Weight503.73 g/mol
Exact Mass502.99
IUPAC Name2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCI)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C21H15ClIN3O2/c22-14-2-1-3-15(11-14)25-20-17-6-8-24-12-18(17)16-5-4-13(10-19(16)26-20)21(27)28-9-7-23/h1-6,8,10-12H,7,9H2,(H,25,26)
InChIKeyPNQOONYTDXMPLQ-UHFFFAOYSA-N
XLogP5.77
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.73
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 156861582) is 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCCI)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is PNQOONYTDXMPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClIN3O2/c22-14-2-1-3-15(11-14)25-20-17-6-8-24-12-18(17)16-5-4-13(10-19(16)26-20)21(27)28-9-7-23/h1-6,8,10-12H,7,9H2,(H,25,26).
What are the key properties of 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 503.73 g/mol, XLogP of 5.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodoethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 156861582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).