4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine

C17H20ClN5O3S — CID 175588952

IUPAC4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine
SMILESCC(C)(N=[N+]=[N-])c1cnc(OC2(CS(C)(=O)=O)CCC2)c2cnc(Cl)cc12
InChIInChI=1S/C17H20ClN5O3S/c1-16(2,22-23-19)13-9-21-15(12-8-20-14(18)7-11(12)13)26-17(5-4-6-17)10-27(3,24)25/h7-9H,4-6,10H2,1-3H3
InChIKeyPCZSCUIJIUGSQZ-UHFFFAOYSA-N
MW409.90 g/mol
LogP4.17
Rot. Bonds6

About 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine

4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine (PubChem CID 175588952) has the molecular formula C17H20ClN5O3S and a molecular weight of 409.90 g/mol. Its IUPAC name is 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine.

Molecular Properties

Compound Name4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine
PubChem CID175588952
Molecular FormulaC17H20ClN5O3S
Molecular Weight409.90 g/mol
Exact Mass409.10
IUPAC Name4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine
SMILESCC(C)(N=[N+]=[N-])c1cnc(OC2(CS(C)(=O)=O)CCC2)c2cnc(Cl)cc12
InChIInChI=1S/C17H20ClN5O3S/c1-16(2,22-23-19)13-9-21-15(12-8-20-14(18)7-11(12)13)26-17(5-4-6-17)10-27(3,24)25/h7-9H,4-6,10H2,1-3H3
InChIKeyPCZSCUIJIUGSQZ-UHFFFAOYSA-N
XLogP4.17
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.90
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine?
The IUPAC name of 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine (CID 175588952) is 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine.
What is the SMILES notation for 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine?
The canonical SMILES for 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine is CC(C)(N=[N+]=[N-])c1cnc(OC2(CS(C)(=O)=O)CCC2)c2cnc(Cl)cc12.
What is the InChIKey of 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine?
The InChIKey is PCZSCUIJIUGSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O3S/c1-16(2,22-23-19)13-9-21-15(12-8-20-14(18)7-11(12)13)26-17(5-4-6-17)10-27(3,24)25/h7-9H,4-6,10H2,1-3H3.
What are the key properties of 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine?
4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine has a molecular weight of 409.90 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azidopropan-2-yl)-6-chloro-1-[1-(methylsulfonylmethyl)cyclobutyl]oxy-2,7-naphthyridine is sourced from PubChem (CID 175588952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).