tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate

C16H22N4O3 — CID 67979269

IUPACtert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2nc3cc[nH]n3c(=O)c21
InChIInChI=1S/C16H22N4O3/c1-10-9-19(15(22)23-16(2,3)4)8-6-11-13(10)14(21)20-12(18-11)5-7-17-20/h5,7,10,17H,6,8-9H2,1-4H3
InChIKeyPIBIPJFASGCQAK-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.92
Rot. Bonds

About tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate

tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate (PubChem CID 67979269) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
PubChem CID67979269
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nametert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2nc3cc[nH]n3c(=O)c21
InChIInChI=1S/C16H22N4O3/c1-10-9-19(15(22)23-16(2,3)4)8-6-11-13(10)14(21)20-12(18-11)5-7-17-20/h5,7,10,17H,6,8-9H2,1-4H3
InChIKeyPIBIPJFASGCQAK-UHFFFAOYSA-N
XLogP1.92
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
The IUPAC name of tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate (CID 67979269) is tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
The canonical SMILES for tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCc2nc3cc[nH]n3c(=O)c21.
What is the InChIKey of tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
The InChIKey is PIBIPJFASGCQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-9-19(15(22)23-16(2,3)4)8-6-11-13(10)14(21)20-12(18-11)5-7-17-20/h5,7,10,17H,6,8-9H2,1-4H3.
What are the key properties of tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate?
tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 10-methyl-8-oxo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-12-carboxylate is sourced from PubChem (CID 67979269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).