4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine

C18H22ClN5O4S — CID 175588992

IUPAC4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
SMILESCCS(=O)(=O)C1CC(Oc2ncc(C(C)(COC)N=[N+]=[N-])c3cc(Cl)ncc23)C1
InChIInChI=1S/C18H22ClN5O4S/c1-4-29(25,26)12-5-11(6-12)28-17-14-8-21-16(19)7-13(14)15(9-22-17)18(2,10-27-3)23-24-20/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyNVOMWJXRUCIHSE-UHFFFAOYSA-N
MW439.93 g/mol
LogP3.80
Rot. Bonds8

About 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine

4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine (PubChem CID 175588992) has the molecular formula C18H22ClN5O4S and a molecular weight of 439.93 g/mol. Its IUPAC name is 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine.

Molecular Properties

Compound Name4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
PubChem CID175588992
Molecular FormulaC18H22ClN5O4S
Molecular Weight439.93 g/mol
Exact Mass439.11
IUPAC Name4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine
SMILESCCS(=O)(=O)C1CC(Oc2ncc(C(C)(COC)N=[N+]=[N-])c3cc(Cl)ncc23)C1
InChIInChI=1S/C18H22ClN5O4S/c1-4-29(25,26)12-5-11(6-12)28-17-14-8-21-16(19)7-13(14)15(9-22-17)18(2,10-27-3)23-24-20/h7-9,11-12H,4-6,10H2,1-3H3
InChIKeyNVOMWJXRUCIHSE-UHFFFAOYSA-N
XLogP3.80
TPSA127.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
The IUPAC name of 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine (CID 175588992) is 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine.
What is the SMILES notation for 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
The canonical SMILES for 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine is CCS(=O)(=O)C1CC(Oc2ncc(C(C)(COC)N=[N+]=[N-])c3cc(Cl)ncc23)C1.
What is the InChIKey of 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
The InChIKey is NVOMWJXRUCIHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O4S/c1-4-29(25,26)12-5-11(6-12)28-17-14-8-21-16(19)7-13(14)15(9-22-17)18(2,10-27-3)23-24-20/h7-9,11-12H,4-6,10H2,1-3H3.
What are the key properties of 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine has a molecular weight of 439.93 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azido-1-methoxypropan-2-yl)-6-chloro-1-(3-ethylsulfonylcyclobutyl)oxy-2,7-naphthyridine is sourced from PubChem (CID 175588992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).