tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

C20H25N3O4 — CID 134213191

IUPACtert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate
SMILESCOc1ccc2c(c1)C(=O)NCCCCc1c(C(=O)OC(C)(C)C)ncn1-2
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)17-16-7-5-6-10-21-18(24)14-11-13(26-4)8-9-15(14)23(16)12-22-17/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,24)
InChIKeyCXRFNPZKJCMCDW-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.90
Rot. Bonds2

About tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate

tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate (PubChem CID 134213191) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate
PubChem CID134213191
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nametert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate
SMILESCOc1ccc2c(c1)C(=O)NCCCCc1c(C(=O)OC(C)(C)C)ncn1-2
InChIInChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)17-16-7-5-6-10-21-18(24)14-11-13(26-4)8-9-15(14)23(16)12-22-17/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,24)
InChIKeyCXRFNPZKJCMCDW-UHFFFAOYSA-N
XLogP2.90
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate?
The IUPAC name of tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate (CID 134213191) is tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate.
What is the SMILES notation for tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate?
The canonical SMILES for tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate is COc1ccc2c(c1)C(=O)NCCCCc1c(C(=O)OC(C)(C)C)ncn1-2.
What is the InChIKey of tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate?
The InChIKey is CXRFNPZKJCMCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-20(2,3)27-19(25)17-16-7-5-6-10-21-18(24)14-11-13(26-4)8-9-15(14)23(16)12-22-17/h8-9,11-12H,5-7,10H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate?
tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 15-methoxy-12-oxo-2,4,11-triazatricyclo[11.4.0.02,6]heptadeca-1(13),3,5,14,16-pentaene-5-carboxylate is sourced from PubChem (CID 134213191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).