tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

C23H31N3O6 — CID 71151141

IUPACtert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1ccc2ccc(=O)n(CC(O)C34CCC(N(C(=O)O)C(C)(C)C)(CC3)CO4)c2n1
InChIInChI=1S/C23H31N3O6/c1-21(2,3)26(20(29)30)22-9-11-23(12-10-22,32-14-22)16(27)13-25-18(28)8-6-15-5-7-17(31-4)24-19(15)25/h5-8,16,27H,9-14H2,1-4H3,(H,29,30)
InChIKeyPJUMIRQEBVUHRU-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (PubChem CID 71151141) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
PubChem CID71151141
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Nametert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1ccc2ccc(=O)n(CC(O)C34CCC(N(C(=O)O)C(C)(C)C)(CC3)CO4)c2n1
InChIInChI=1S/C23H31N3O6/c1-21(2,3)26(20(29)30)22-9-11-23(12-10-22,32-14-22)16(27)13-25-18(28)8-6-15-5-7-17(31-4)24-19(15)25/h5-8,16,27H,9-14H2,1-4H3,(H,29,30)
InChIKeyPJUMIRQEBVUHRU-UHFFFAOYSA-N
XLogP2.63
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (CID 71151141) is tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is COc1ccc2ccc(=O)n(CC(O)C34CCC(N(C(=O)O)C(C)(C)C)(CC3)CO4)c2n1.
What is the InChIKey of tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The InChIKey is PJUMIRQEBVUHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-21(2,3)26(20(29)30)22-9-11-23(12-10-22,32-14-22)16(27)13-25-18(28)8-6-15-5-7-17(31-4)24-19(15)25/h5-8,16,27H,9-14H2,1-4H3,(H,29,30).
What are the key properties of tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid has a molecular weight of 445.52 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[1-hydroxy-2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is sourced from PubChem (CID 71151141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).