tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate

C26H27N3O4 — CID 16735619

IUPACtert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-25(31)29-20-13-10-12-19(17-20)11-6-4-5-7-15-22(30)24-28-18-23(32-24)21-14-8-9-16-27-21/h8-10,12-14,16-18H,4-5,7,15H2,1-3H3,(H,29,31)
InChIKeyLOJSTLVZFGETPI-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.88
Rot. Bonds7

About tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate

tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate (PubChem CID 16735619) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate
PubChem CID16735619
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Nametert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C26H27N3O4/c1-26(2,3)33-25(31)29-20-13-10-12-19(17-20)11-6-4-5-7-15-22(30)24-28-18-23(32-24)21-14-8-9-16-27-21/h8-10,12-14,16-18H,4-5,7,15H2,1-3H3,(H,29,31)
InChIKeyLOJSTLVZFGETPI-UHFFFAOYSA-N
XLogP5.88
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate (CID 16735619) is tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1.
What is the InChIKey of tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate?
The InChIKey is LOJSTLVZFGETPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2,3)33-25(31)29-20-13-10-12-19(17-20)11-6-4-5-7-15-22(30)24-28-18-23(32-24)21-14-8-9-16-27-21/h8-10,12-14,16-18H,4-5,7,15H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate?
tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-1-ynyl]phenyl]carbamate is sourced from PubChem (CID 16735619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).