1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol

C30H36Cl2N6O8S2 — CID 175552379

IUPAC1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
SMILESCCC(O)c1cnc(OC2CN(S(C)(=O)=O)C2)c2cnc(Cl)cc12.CCC(O)c1cnc(OC2CN(S(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/2C15H18ClN3O4S/c2*1-3-13(20)11-5-18-15(12-6-17-14(16)4-10(11)12)23-9-7-19(8-9)24(2,21)22/h2*4-6,9,13,20H,3,7-8H2,1-2H3
InChIKeyVZINBPALDDCZOR-UHFFFAOYSA-N
MW743.69 g/mol
LogP3.50
Rot. Bonds10

About 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol

1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol (PubChem CID 175552379) has the molecular formula C30H36Cl2N6O8S2 and a molecular weight of 743.69 g/mol. Its IUPAC name is 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol.

Molecular Properties

Compound Name1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
PubChem CID175552379
Molecular FormulaC30H36Cl2N6O8S2
Molecular Weight743.69 g/mol
Exact Mass742.14
IUPAC Name1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol
SMILESCCC(O)c1cnc(OC2CN(S(C)(=O)=O)C2)c2cnc(Cl)cc12.CCC(O)c1cnc(OC2CN(S(C)(=O)=O)C2)c2cnc(Cl)cc12
InChIInChI=1S/2C15H18ClN3O4S/c2*1-3-13(20)11-5-18-15(12-6-17-14(16)4-10(11)12)23-9-7-19(8-9)24(2,21)22/h2*4-6,9,13,20H,3,7-8H2,1-2H3
InChIKeyVZINBPALDDCZOR-UHFFFAOYSA-N
XLogP3.50
TPSA185.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.69
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol?
The IUPAC name of 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol (CID 175552379) is 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol.
What is the SMILES notation for 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol?
The canonical SMILES for 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol is CCC(O)c1cnc(OC2CN(S(C)(=O)=O)C2)c2cnc(Cl)cc12.CCC(O)c1cnc(OC2CN(S(C)(=O)=O)C2)c2cnc(Cl)cc12.
What is the InChIKey of 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol?
The InChIKey is VZINBPALDDCZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H18ClN3O4S/c2*1-3-13(20)11-5-18-15(12-6-17-14(16)4-10(11)12)23-9-7-19(8-9)24(2,21)22/h2*4-6,9,13,20H,3,7-8H2,1-2H3.
What are the key properties of 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol?
1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol has a molecular weight of 743.69 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(1-methylsulfonylazetidin-3-yl)oxy-2,7-naphthyridin-4-yl]propan-1-ol is sourced from PubChem (CID 175552379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).