tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

C26H37N3O6 — CID 90363045

IUPACtert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCCCCOc1cnc2ccc(=O)n(CC(O)C34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2c1
InChIInChI=1S/C26H37N3O6/c1-5-6-13-33-18-14-20-19(27-15-18)7-8-22(31)29(20)16-21(30)26-11-9-25(10-12-26,17-34-26)28-23(32)35-24(2,3)4/h7-8,14-15,21,30H,5-6,9-13,16-17H2,1-4H3,(H,28,32)
InChIKeyRLHDAMNCSKYYKC-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.54
Rot. Bonds8

About tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (PubChem CID 90363045) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
PubChem CID90363045
Molecular FormulaC26H37N3O6
Molecular Weight487.60 g/mol
Exact Mass487.27
IUPAC Nametert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCCCCOc1cnc2ccc(=O)n(CC(O)C34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2c1
InChIInChI=1S/C26H37N3O6/c1-5-6-13-33-18-14-20-19(27-15-18)7-8-22(31)29(20)16-21(30)26-11-9-25(10-12-26,17-34-26)28-23(32)35-24(2,3)4/h7-8,14-15,21,30H,5-6,9-13,16-17H2,1-4H3,(H,28,32)
InChIKeyRLHDAMNCSKYYKC-UHFFFAOYSA-N
XLogP3.54
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (CID 90363045) is tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is CCCCOc1cnc2ccc(=O)n(CC(O)C34CCC(NC(=O)OC(C)(C)C)(CC3)CO4)c2c1.
What is the InChIKey of tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The InChIKey is RLHDAMNCSKYYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6/c1-5-6-13-33-18-14-20-19(27-15-18)7-8-22(31)29(20)16-21(30)26-11-9-25(10-12-26,17-34-26)28-23(32)35-24(2,3)4/h7-8,14-15,21,30H,5-6,9-13,16-17H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate has a molecular weight of 487.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is sourced from PubChem (CID 90363045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).