tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C22H27IN2O3 — CID 153467939

IUPACtert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOCc3ccc(I)cc3)nc21
InChIInChI=1S/C22H27IN2O3/c1-22(2,3)28-21(26)25-13-4-5-17-8-11-19(24-20(17)25)12-14-27-15-16-6-9-18(23)10-7-16/h6-11H,4-5,12-15H2,1-3H3
InChIKeyUJDMDUZGJXGDLO-UHFFFAOYSA-N
MW494.37 g/mol
LogP5.13
Rot. Bonds5

About tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 153467939) has the molecular formula C22H27IN2O3 and a molecular weight of 494.37 g/mol. Its IUPAC name is tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID153467939
Molecular FormulaC22H27IN2O3
Molecular Weight494.37 g/mol
Exact Mass494.11
IUPAC Nametert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(CCOCc3ccc(I)cc3)nc21
InChIInChI=1S/C22H27IN2O3/c1-22(2,3)28-21(26)25-13-4-5-17-8-11-19(24-20(17)25)12-14-27-15-16-6-9-18(23)10-7-16/h6-11H,4-5,12-15H2,1-3H3
InChIKeyUJDMDUZGJXGDLO-UHFFFAOYSA-N
XLogP5.13
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.37
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 7-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134500824
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 7-(4-prop-2-enoxybutyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 146551735
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]acetate
CID 22319471
5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 169021469
lithium 5-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]pentanoate
CID 168874390
tert-butyl 7-hex-5-enyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 134394630
tert-butyl 7-[2-[4-(methoxymethyl)pyrazol-1-yl]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 139422176
tert-butyl 7-(4-hydroxy-2,4-dimethylpentan-2-yl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 142348393
tert-butyl 7-[2-[(3-amino-2-formylprop-2-enylidene)amino]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 159122698
CID 161302638
CID 161302638
tert-butyl 7-[2-(3-formyl-4-nitrophenoxy)ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 142348403

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 153467939) is tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(CCOCc3ccc(I)cc3)nc21.
What is the InChIKey of tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is UJDMDUZGJXGDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27IN2O3/c1-22(2,3)28-21(26)25-13-4-5-17-8-11-19(24-20(17)25)12-14-27-15-16-6-9-18(23)10-7-16/h6-11H,4-5,12-15H2,1-3H3.
What are the key properties of tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 494.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-[(4-iodophenyl)methoxy]ethyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 153467939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).