3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine

C18H24ClN5O4S — CID 176597300

IUPAC3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine
SMILESCOC[C@@](C)(N=[N+]=[N-])c1cc2cc(Cl)ncc2c(O[C@H](C)C[C@@H](C)S(C)(=O)=O)n1
InChIInChI=1S/C18H24ClN5O4S/c1-11(6-12(2)29(5,25)26)28-17-14-9-21-16(19)8-13(14)7-15(22-17)18(3,10-27-4)23-24-20/h7-9,11-12H,6,10H2,1-5H3/t11-,12-,18-/m1/s1
InChIKeyPHTSKQINFGRLRT-SEDUGSJDSA-N
MW441.94 g/mol
LogP4.05
Rot. Bonds9

About 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine

3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine (PubChem CID 176597300) has the molecular formula C18H24ClN5O4S and a molecular weight of 441.94 g/mol. Its IUPAC name is 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine.

Molecular Properties

Compound Name3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine
PubChem CID176597300
Molecular FormulaC18H24ClN5O4S
Molecular Weight441.94 g/mol
Exact Mass441.12
IUPAC Name3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine
SMILESCOC[C@@](C)(N=[N+]=[N-])c1cc2cc(Cl)ncc2c(O[C@H](C)C[C@@H](C)S(C)(=O)=O)n1
InChIInChI=1S/C18H24ClN5O4S/c1-11(6-12(2)29(5,25)26)28-17-14-9-21-16(19)8-13(14)7-15(22-17)18(3,10-27-4)23-24-20/h7-9,11-12H,6,10H2,1-5H3/t11-,12-,18-/m1/s1
InChIKeyPHTSKQINFGRLRT-SEDUGSJDSA-N
XLogP4.05
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-2-azidopentan-2-yl]-6-chloro-1-[(2R)-4-methylsulfonylbutan-2-yl]oxy-2,7-naphthyridine
CID 176597308
4-[(2R)-2-azidobutan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine
CID 166483440
[(2R,4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]pentan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166484081
4-[(2S)-2-azidobutan-2-yl]-6-chloro-1-[(2S)-4-methylpentan-2-yl]oxy-2,7-naphthyridine
CID 175588985
[(4R)-4-[[4-[(2R)-2-azidobutan-2-yl]-6-chloro-2,7-naphthyridin-1-yl]oxy]-2-methylpentan-2-yl]-imino-methyl-oxo-λ6-sulfane
CID 166483556
4-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-methyl-2,7-naphthyridine
CID 165380906
4-(2-azido-1-methoxypropan-2-yl)-6-chloro-2H-2,7-naphthyridin-1-one
CID 166653554
4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
CID 175588992
4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoro-4-methylsulfonylbutan-2-yl)oxy-2,7-naphthyridine
CID 166483984
4-[(2R)-2-azidobutan-2-yl]-6-chloro-1-(4-cyclopropylsulfanylbutan-2-yloxy)-2,7-naphthyridine
CID 166483387
1-(2-azidopropan-2-yl)-7-chloro-4-methoxy-2,6-naphthyridine
CID 165381053
4-(2-azidopropan-2-yl)-6-chloro-1-(1,1,1-trifluoropropan-2-yloxy)-2,7-naphthyridine
CID 165380975

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine?
The IUPAC name of 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine (CID 176597300) is 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine.
What is the SMILES notation for 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine?
The canonical SMILES for 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine is COC[C@@](C)(N=[N+]=[N-])c1cc2cc(Cl)ncc2c(O[C@H](C)C[C@@H](C)S(C)(=O)=O)n1.
What is the InChIKey of 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine?
The InChIKey is PHTSKQINFGRLRT-SEDUGSJDSA-N. The full InChI is InChI=1S/C18H24ClN5O4S/c1-11(6-12(2)29(5,25)26)28-17-14-9-21-16(19)8-13(14)7-15(22-17)18(3,10-27-4)23-24-20/h7-9,11-12H,6,10H2,1-5H3/t11-,12-,18-/m1/s1.
What are the key properties of 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine?
3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine has a molecular weight of 441.94 g/mol, XLogP of 4.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-azido-1-methoxypropan-2-yl]-6-chloro-1-[(2R,4R)-4-methylsulfonylpentan-2-yl]oxy-2,7-naphthyridine is sourced from PubChem (CID 176597300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).