4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine

C18H20ClN5O3S — CID 166483602

IUPAC4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
SMILESCC(N=[N+]=[N-])(c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12)C1CC1
InChIInChI=1S/C18H20ClN5O3S/c1-18(23-24-20,10-3-4-10)15-9-22-17(14-8-21-16(19)7-13(14)15)27-11-5-12(6-11)28(2,25)26/h7-12H,3-6H2,1-2H3
InChIKeyPGRFWCCRTOXMLD-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.17
Rot. Bonds6

About 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine

4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine (PubChem CID 166483602) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine.

Molecular Properties

Compound Name4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
PubChem CID166483602
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine
SMILESCC(N=[N+]=[N-])(c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12)C1CC1
InChIInChI=1S/C18H20ClN5O3S/c1-18(23-24-20,10-3-4-10)15-9-22-17(14-8-21-16(19)7-13(14)15)27-11-5-12(6-11)28(2,25)26/h7-12H,3-6H2,1-2H3
InChIKeyPGRFWCCRTOXMLD-UHFFFAOYSA-N
XLogP4.17
TPSA117.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
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-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
The IUPAC name of 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine (CID 166483602) is 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine.
What is the SMILES notation for 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
The canonical SMILES for 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine is CC(N=[N+]=[N-])(c1cnc(OC2CC(S(C)(=O)=O)C2)c2cnc(Cl)cc12)C1CC1.
What is the InChIKey of 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
The InChIKey is PGRFWCCRTOXMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-18(23-24-20,10-3-4-10)15-9-22-17(14-8-21-16(19)7-13(14)15)27-11-5-12(6-11)28(2,25)26/h7-12H,3-6H2,1-2H3.
What are the key properties of 4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine?
4-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine has a molecular weight of 421.91 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-(1-azido-1-cyclopropylethyl)-6-chloro-1-(3-methylsulfonylcyclobutyl)oxy-2,7-naphthyridine is sourced from PubChem (CID 166483602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).