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

C20H22N4O4 — CID 71151029

IUPAC[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1ccc2ncc(C#N)c(CCC34CCC(NC(=O)O)(CC3)CO4)c2n1
InChIInChI=1S/C20H22N4O4/c1-27-16-3-2-15-17(23-16)14(13(10-21)11-22-15)4-5-20-8-6-19(7-9-20,12-28-20)24-18(25)26/h2-3,11,24H,4-9,12H2,1H3,(H,25,26)
InChIKeyZLNZCSASXSGYFZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.79
Rot. Bonds5

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

[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (PubChem CID 71151029) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is [1-[2-(3-cyano-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-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
PubChem CID71151029
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Name[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
SMILESCOc1ccc2ncc(C#N)c(CCC34CCC(NC(=O)O)(CC3)CO4)c2n1
InChIInChI=1S/C20H22N4O4/c1-27-16-3-2-15-17(23-16)14(13(10-21)11-22-15)4-5-20-8-6-19(7-9-20,12-28-20)24-18(25)26/h2-3,11,24H,4-9,12H2,1H3,(H,25,26)
InChIKeyZLNZCSASXSGYFZ-UHFFFAOYSA-N
XLogP2.79
TPSA117.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71152836
tert-butyl N-[1-[2-[3-cyano-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71153024
4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-propoxy-1,5-naphthyridine-3-carbonitrile
CID 90363059
8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-1,5-naphthyridine-2,7-dicarbonitrile
CID 71152796
tert-butyl N-[1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 90363075
ethyl 2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]acetate
CID 71151131
4-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-6-ylmethylamino)-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methyl-1,5-naphthyridine-3-carbonitrile;hydrochloride
CID 159018940
1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71151206
[1-[2-(7-methoxy-2-oxo-1,8-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151059
4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoic acid
CID 71152998
N-[(4,5-dimethoxy-2-pyridinyl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 71153210
N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-amine
CID 89315874

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-cyano-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-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid (CID 71151029) is [1-[2-(3-cyano-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-cyano-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-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is COc1ccc2ncc(C#N)c(CCC34CCC(NC(=O)O)(CC3)CO4)c2n1.
What is the InChIKey of [1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
The InChIKey is ZLNZCSASXSGYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-27-16-3-2-15-17(23-16)14(13(10-21)11-22-15)4-5-20-8-6-19(7-9-20,12-28-20)24-18(25)26/h2-3,11,24H,4-9,12H2,1H3,(H,25,26).
What are the key properties of [1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid?
[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid has a molecular weight of 382.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid is sourced from PubChem (CID 71151029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).