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

C23H31N3O5 — CID 71153148

IUPACtert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCOc1ccc2ccc(=O)n(CCC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1
InChIInChI=1S/C23H31N3O5/c1-21(2,3)31-20(28)25-22-9-11-23(12-10-22,30-15-22)13-14-26-18(27)8-6-16-5-7-17(29-4)24-19(16)26/h5-8H,9-15H2,1-4H3,(H,25,28)
InChIKeyCFHHYKBWRMNJQS-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.40
Rot. Bonds5

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

tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (PubChem CID 71153148) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
PubChem CID71153148
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCOc1ccc2ccc(=O)n(CCC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1
InChIInChI=1S/C23H31N3O5/c1-21(2,3)31-20(28)25-22-9-11-23(12-10-22,30-15-22)13-14-26-18(27)8-6-16-5-7-17(29-4)24-19(16)26/h5-8H,9-15H2,1-4H3,(H,25,28)
InChIKeyCFHHYKBWRMNJQS-UHFFFAOYSA-N
XLogP3.40
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (CID 71153148) is tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is COc1ccc2ccc(=O)n(CCC34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2n1.
What is the InChIKey of tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The InChIKey is CFHHYKBWRMNJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-21(2,3)31-20(28)25-22-9-11-23(12-10-22,30-15-22)13-14-26-18(27)8-6-16-5-7-17(29-4)24-19(16)26/h5-8H,9-15H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate has a molecular weight of 429.52 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is sourced from PubChem (CID 71153148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).