tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

C20H28N4O5 — CID 69036485

IUPACtert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3nc(N4CCOCC4)ccc3OCC2C1
InChIInChI=1S/C20H28N4O5/c1-20(2,3)29-19(26)23-6-7-24-14(12-23)13-28-15-4-5-16(21-17(15)18(24)25)22-8-10-27-11-9-22/h4-5,14H,6-13H2,1-3H3
InChIKeyTVRBDENVASDJRA-UHFFFAOYSA-N
MW404.47 g/mol
LogP1.37
Rot. Bonds1

About tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 69036485) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
PubChem CID69036485
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nametert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2C(=O)c3nc(N4CCOCC4)ccc3OCC2C1
InChIInChI=1S/C20H28N4O5/c1-20(2,3)29-19(26)23-6-7-24-14(12-23)13-28-15-4-5-16(21-17(15)18(24)25)22-8-10-27-11-9-22/h4-5,14H,6-13H2,1-3H3
InChIKeyTVRBDENVASDJRA-UHFFFAOYSA-N
XLogP1.37
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 69036485) is tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is CC(C)(C)OC(=O)N1CCN2C(=O)c3nc(N4CCOCC4)ccc3OCC2C1.
What is the InChIKey of tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The InChIKey is TVRBDENVASDJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-20(2,3)29-19(26)23-6-7-24-14(12-23)13-28-15-4-5-16(21-17(15)18(24)25)22-8-10-27-11-9-22/h4-5,14H,6-13H2,1-3H3.
What are the key properties of tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 404.47 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-morpholin-4-yl-2-oxo-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 69036485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).