tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

C13H17IN2O2 — CID 130120542

IUPACtert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nccc(I)c2C1
InChIInChI=1S/C13H17IN2O2/c1-13(2,3)18-12(17)16-7-5-11-9(8-16)10(14)4-6-15-11/h4,6H,5,7-8H2,1-3H3
InChIKeyPCAIMHODPPMTLJ-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.98
Rot. Bonds

About tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate

tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (PubChem CID 130120542) has the molecular formula C13H17IN2O2 and a molecular weight of 360.20 g/mol. Its IUPAC name is tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
PubChem CID130120542
Molecular FormulaC13H17IN2O2
Molecular Weight360.20 g/mol
Exact Mass360.03
IUPAC Nametert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nccc(I)c2C1
InChIInChI=1S/C13H17IN2O2/c1-13(2,3)18-12(17)16-7-5-11-9(8-16)10(14)4-6-15-11/h4,6H,5,7-8H2,1-3H3
InChIKeyPCAIMHODPPMTLJ-UHFFFAOYSA-N
XLogP2.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-azaspiro[3.3]heptan-6-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 176925078
tert-butyl 3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 161113492
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 2-(4-carbamoylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 118174370
tert-butyl 10-chloro-5-oxo-1,2,4,6-tetrahydropyrido[3,4-c][1,8]naphthyridine-3-carboxylate
CID 58564228
tert-butyl 4-(1H-indol-5-yloxy)-5,6,7,9-tetrahydropyrido[2,3-c]azepine-8-carboxylate
CID 59394123
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 2-acetyl-4-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 167536503
tert-butyl 5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;ethane
CID 144594462
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate (CID 130120542) is tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nccc(I)c2C1.
What is the InChIKey of tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
The InChIKey is PCAIMHODPPMTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O2/c1-13(2,3)18-12(17)16-7-5-11-9(8-16)10(14)4-6-15-11/h4,6H,5,7-8H2,1-3H3.
What are the key properties of tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate?
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate has a molecular weight of 360.20 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 130120542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).