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

C26H31N3O4 — CID 16736439

IUPACtert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C26H31N3O4/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,4-7,11,15H2,1-3H3,(H,29,31)
InChIKeyANJQCZVXKMNXIE-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.46
Rot. Bonds10

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

tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate (PubChem CID 16736439) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate
PubChem CID16736439
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(CCCCCCC(=O)c2ncc(-c3ccccn3)o2)c1
InChIInChI=1S/C26H31N3O4/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,4-7,11,15H2,1-3H3,(H,29,31)
InChIKeyANJQCZVXKMNXIE-UHFFFAOYSA-N
XLogP6.46
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate (CID 16736439) is tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(CCCCCCC(=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)heptyl]phenyl]carbamate?
The InChIKey is ANJQCZVXKMNXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/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,4-7,11,15H2,1-3H3,(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)heptyl]phenyl]carbamate?
tert-butyl N-[3-[7-oxo-7-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptyl]phenyl]carbamate has a molecular weight of 449.55 g/mol, XLogP of 6.46, 10 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)heptyl]phenyl]carbamate is sourced from PubChem (CID 16736439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).