[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

C19H22ClN3O4 — CID 71152836

IUPAC[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1ccc2ncc(Cl)c(CCC34CCC(NC(=O)O)(CC3)CO4)c2n1
InChIInChI=1S/C19H22ClN3O4/c1-26-15-3-2-14-16(22-15)12(13(20)10-21-14)4-5-19-8-6-18(7-9-19,11-27-19)23-17(24)25/h2-3,10,23H,4-9,11H2,1H3,(H,24,25)
InChIKeyUSPSORVOWLLYGR-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.57
Rot. Bonds5

About [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (PubChem CID 71152836) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
PubChem CID71152836
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1ccc2ncc(Cl)c(CCC34CCC(NC(=O)O)(CC3)CO4)c2n1
InChIInChI=1S/C19H22ClN3O4/c1-26-15-3-2-14-16(22-15)12(13(20)10-21-14)4-5-19-8-6-18(7-9-19,11-27-19)23-17(24)25/h2-3,10,23H,4-9,11H2,1H3,(H,24,25)
InChIKeyUSPSORVOWLLYGR-UHFFFAOYSA-N
XLogP3.57
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The IUPAC name of [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (CID 71152836) is [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.
What is the SMILES notation for [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The canonical SMILES for [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is COc1ccc2ncc(Cl)c(CCC34CCC(NC(=O)O)(CC3)CO4)c2n1.
What is the InChIKey of [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The InChIKey is USPSORVOWLLYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-26-15-3-2-14-16(22-15)12(13(20)10-21-14)4-5-19-8-6-18(7-9-19,11-27-19)23-17(24)25/h2-3,10,23H,4-9,11H2,1H3,(H,24,25).
What are the key properties of [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid has a molecular weight of 391.86 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is sourced from PubChem (CID 71152836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).