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

C20H14ClN3O2 — CID 50942535

IUPACmethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h2-11H,1H3,(H,23,24)
InChIKeyPXDVLHAAERULJJ-UHFFFAOYSA-N
MW363.80 g/mol
LogP4.97
Rot. Bonds3

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

methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (PubChem CID 50942535) has the molecular formula C20H14ClN3O2 and a molecular weight of 363.80 g/mol. Its IUPAC name is methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
PubChem CID50942535
Molecular FormulaC20H14ClN3O2
Molecular Weight363.80 g/mol
Exact Mass363.08
IUPAC Namemethyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12
InChIInChI=1S/C20H14ClN3O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h2-11H,1H3,(H,23,24)
InChIKeyPXDVLHAAERULJJ-UHFFFAOYSA-N
XLogP4.97
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The IUPAC name of methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate (CID 50942535) is methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate.
What is the SMILES notation for methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The canonical SMILES for methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12.
What is the InChIKey of methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
The InChIKey is PXDVLHAAERULJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2/c1-26-20(25)12-5-6-15-17-11-22-8-7-16(17)19(24-18(15)9-12)23-14-4-2-3-13(21)10-14/h2-11H,1H3,(H,23,24).
What are the key properties of methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate?
methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate has a molecular weight of 363.80 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloroanilino)benzo[c][2,6]naphthyridine-8-carboxylate is sourced from PubChem (CID 50942535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).