tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

C23H31N3O5 — CID 71151041

IUPACtert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1cnc2ccc(=O)n(CCC34CCC(N(C(=O)O)C(C)(C)C)(CC3)CO4)c2c1
InChIInChI=1S/C23H31N3O5/c1-21(2,3)26(20(28)29)22-7-9-23(10-8-22,31-15-22)11-12-25-18-13-16(30-4)14-24-17(18)5-6-19(25)27/h5-6,13-14H,7-12,15H2,1-4H3,(H,28,29)
InChIKeyBPSSTROJCWGKLA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid

tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (PubChem CID 71151041) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
PubChem CID71151041
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nametert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1cnc2ccc(=O)n(CCC34CCC(N(C(=O)O)C(C)(C)C)(CC3)CO4)c2c1
InChIInChI=1S/C23H31N3O5/c1-21(2,3)26(20(28)29)22-7-9-23(10-8-22,31-15-22)11-12-25-18-13-16(30-4)14-24-17(18)5-6-19(25)27/h5-6,13-14H,7-12,15H2,1-4H3,(H,28,29)
InChIKeyBPSSTROJCWGKLA-UHFFFAOYSA-N
XLogP3.66
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid with MolForge

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Related Compounds

1-[2-(4-Benzylpiperazin-1-yl)ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 127039739
1-[2-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 127040080
7-Methoxy-1-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 127042369
8-[2-[4-(3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
CID 171344213
7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2S)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 171347431
7-fluoro-1-(2-hydroxyethyl)-8-[2-[4-[[(2R)-2-methyl-3,4-dihydro-2H-pyrano[2,3-c]pyridin-6-yl]methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 171353430
8-[2-[4-(2,3-Dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-7-fluoro-1-(2-hydroxyethyl)-1,5-naphthyridin-2-one
CID 171353461
3-(3-Fluoro-4-methylphenyl)-8-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)acetyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 54674098
1-[2-[(3R,4R)-3-hydroxy-4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 58579382
1-[2-[4-[2-(3,4-Difluorophenyl)ethyl]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 58579384
1-[2-[4-[2-(5-Fluoro-6-methoxy-3-pyridinyl)ethyl]piperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one
CID 58579418
7-Ethoxy-1-[2-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 58579420

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (CID 71151041) is tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is COc1cnc2ccc(=O)n(CCC34CCC(N(C(=O)O)C(C)(C)C)(CC3)CO4)c2c1.
What is the InChIKey of tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The InChIKey is BPSSTROJCWGKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-21(2,3)26(20(28)29)22-7-9-23(10-8-22,31-15-22)11-12-25-18-13-16(30-4)14-24-17(18)5-6-19(25)27/h5-6,13-14H,7-12,15H2,1-4H3,(H,28,29).
What are the key properties of tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid has a molecular weight of 429.52 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is sourced from PubChem (CID 71151041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).