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

C26H19ClN4O2 — CID 164613866

IUPAC2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCc1ccccn1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C26H19ClN4O2/c27-18-4-3-6-20(15-18)30-25-22-9-12-28-16-23(22)21-8-7-17(14-24(21)31-25)26(32)33-13-10-19-5-1-2-11-29-19/h1-9,11-12,14-16H,10,13H2,(H,30,31)
InChIKeyWUAGQQKBPBXPOW-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.97
Rot. Bonds6

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

2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 164613866) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Name2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID164613866
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC Name2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESO=C(OCCc1ccccn1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C26H19ClN4O2/c27-18-4-3-6-20(15-18)30-25-22-9-12-28-16-23(22)21-8-7-17(14-24(21)31-25)26(32)33-13-10-19-5-1-2-11-29-19/h1-9,11-12,14-16H,10,13H2,(H,30,31)
InChIKeyWUAGQQKBPBXPOW-UHFFFAOYSA-N
XLogP5.97
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 164613866) is 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is O=C(OCCc1ccccn1)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is WUAGQQKBPBXPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c27-18-4-3-6-20(15-18)30-25-22-9-12-28-16-23(22)21-8-7-17(14-24(21)31-25)26(32)33-13-10-19-5-1-2-11-29-19/h1-9,11-12,14-16H,10,13H2,(H,30,31).
What are the key properties of 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 454.92 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-ylethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 164613866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).