methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

C17H14IN3O2 — CID 53132018

IUPACmethyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccccc1I
InChIInChI=1S/C17H14IN3O2/c1-10-7-8-11-15(21-14-6-4-3-5-13(14)18)12(17(22)23-2)9-19-16(11)20-10/h3-9H,1-2H3,(H,19,20,21)
InChIKeyYMNZMIOOTYOYEF-UHFFFAOYSA-N
MW419.22 g/mol
LogP4.07
Rot. Bonds3

About methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate

methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (PubChem CID 53132018) has the molecular formula C17H14IN3O2 and a molecular weight of 419.22 g/mol. Its IUPAC name is methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
PubChem CID53132018
Molecular FormulaC17H14IN3O2
Molecular Weight419.22 g/mol
Exact Mass419.01
IUPAC Namemethyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccccc1I
InChIInChI=1S/C17H14IN3O2/c1-10-7-8-11-15(21-14-6-4-3-5-13(14)18)12(17(22)23-2)9-19-16(11)20-10/h3-9H,1-2H3,(H,19,20,21)
InChIKeyYMNZMIOOTYOYEF-UHFFFAOYSA-N
XLogP4.07
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.22
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-ethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132045
methyl 4-(3-chloro-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132023
methyl 4-(3-chloro-2-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132064
methyl 4-(4-bromo-2-methylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063450
methyl 4-(3,4-dimethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132016
methyl 4-(4-bromoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132036
methyl 4-(3-fluoroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132008
propan-2-yl 4-(2-chloroanilino)-7-methyl-1,8-naphthyridine-3-carboxylate
CID 53132136
methyl 4-(3-ethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063443
methyl 7-methyl-4-[4-(trifluoromethyl)anilino]-1,8-naphthyridine-3-carboxylate
CID 53132011
methyl 7-methyl-4-[3-(trifluoromethoxy)anilino]-1,8-naphthyridine-3-carboxylate
CID 53132058
propan-2-yl 4-(2,3-dimethylanilino)-7-methyl-1,8-naphthyridine-3-carboxylate;hydrochloride
CID 146063583

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate (CID 53132018) is methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is COC(=O)c1cnc2nc(C)ccc2c1Nc1ccccc1I.
What is the InChIKey of methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
The InChIKey is YMNZMIOOTYOYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14IN3O2/c1-10-7-8-11-15(21-14-6-4-3-5-13(14)18)12(17(22)23-2)9-19-16(11)20-10/h3-9H,1-2H3,(H,19,20,21).
What are the key properties of methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate?
methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate has a molecular weight of 419.22 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-iodoanilino)-7-methyl-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 53132018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).