tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate

C16H19N5O3 — CID 135528631

IUPACtert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C#N)c3nc[nH]c(=O)c3n2CC1
InChIInChI=1S/C16H19N5O3/c1-16(2,3)24-15(23)20-5-4-11-10(8-17)12-13(21(11)7-6-20)14(22)19-9-18-12/h9H,4-7H2,1-3H3,(H,18,19,22)
InChIKeyMWQXZXURECZLNK-UHFFFAOYSA-N
MW329.36 g/mol
LogP1.39
Rot. Bonds

About tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate

tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate (PubChem CID 135528631) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate
PubChem CID135528631
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Nametert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C#N)c3nc[nH]c(=O)c3n2CC1
InChIInChI=1S/C16H19N5O3/c1-16(2,3)24-15(23)20-5-4-11-10(8-17)12-13(21(11)7-6-20)14(22)19-9-18-12/h9H,4-7H2,1-3H3,(H,18,19,22)
InChIKeyMWQXZXURECZLNK-UHFFFAOYSA-N
XLogP1.39
TPSA104.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate?
The IUPAC name of tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate (CID 135528631) is tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate?
The canonical SMILES for tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C#N)c3nc[nH]c(=O)c3n2CC1.
What is the InChIKey of tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate?
The InChIKey is MWQXZXURECZLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c1-16(2,3)24-15(23)20-5-4-11-10(8-17)12-13(21(11)7-6-20)14(22)19-9-18-12/h9H,4-7H2,1-3H3,(H,18,19,22).
What are the key properties of tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate?
tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-cyano-3-oxo-1,4,6,12-tetrazatricyclo[7.5.0.02,7]tetradeca-2(7),5,8-triene-12-carboxylate is sourced from PubChem (CID 135528631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).