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

C31H42N4O6 — CID 71153024

IUPACtert-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
SMILESCC(C)(C)OC(=O)NC12CCC(CCc3c(C#N)cnc4ccc(OCCCOC5CCCCO5)nc34)(CC1)OC2
InChIInChI=1S/C31H42N4O6/c1-29(2,3)41-28(36)35-30-12-14-31(15-13-30,40-21-30)11-10-23-22(19-32)20-33-24-8-9-25(34-27(23)24)37-17-6-18-39-26-7-4-5-16-38-26/h8-9,20,26H,4-7,10-18,21H2,1-3H3,(H,35,36)
InChIKeyZIBWYPOEGXFNTJ-UHFFFAOYSA-N
MW566.70 g/mol
LogP5.35
Rot. Bonds10

About 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

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 (PubChem CID 71153024) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID71153024
Molecular FormulaC31H42N4O6
Molecular Weight566.70 g/mol
Exact Mass566.31
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)NC12CCC(CCc3c(C#N)cnc4ccc(OCCCOC5CCCCO5)nc34)(CC1)OC2
InChIInChI=1S/C31H42N4O6/c1-29(2,3)41-28(36)35-30-12-14-31(15-13-30,40-21-30)11-10-23-22(19-32)20-33-24-8-9-25(34-27(23)24)37-17-6-18-39-26-7-4-5-16-38-26/h8-9,20,26H,4-7,10-18,21H2,1-3H3,(H,35,36)
InChIKeyZIBWYPOEGXFNTJ-UHFFFAOYSA-N
XLogP5.35
TPSA124.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[1-[2-[3-fluoro-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71152893
[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151029
benzyl N-[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]ethyl]carbamate
CID 71150985
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
tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71152991
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
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
[1-[2-(3-chloro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71152836
methyl 5-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridine-3-carboxylate
CID 71152659
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
tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 161191938
[(3S)-2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]oxetan-3-yl]carbamic acid
CID 71151214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)NC12CCC(CCc3c(C#N)cnc4ccc(OCCCOC5CCCCO5)nc34)(CC1)OC2.
What is the InChIKey of 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?
The InChIKey is ZIBWYPOEGXFNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-29(2,3)41-28(36)35-30-12-14-31(15-13-30,40-21-30)11-10-23-22(19-32)20-33-24-8-9-25(34-27(23)24)37-17-6-18-39-26-7-4-5-16-38-26/h8-9,20,26H,4-7,10-18,21H2,1-3H3,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 566.70 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71153024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).