tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate

C16H22N4O3 — CID 54506967

IUPACtert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C)=CN=C2N2CN=CC2=CN1O
InChIInChI=1S/C16H22N4O3/c1-10-13-5-11(15(21)23-16(2,3)4)6-18-14(13)19-9-17-7-12(19)8-20(10)22/h6-8,10,13,22H,5,9H2,1-4H3
InChIKeyYGKGBDDMMQPBRN-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.91
Rot. Bonds1

About tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate

tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate (PubChem CID 54506967) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate
PubChem CID54506967
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Nametert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate
SMILESCC1C2CC(C(=O)OC(C)(C)C)=CN=C2N2CN=CC2=CN1O
InChIInChI=1S/C16H22N4O3/c1-10-13-5-11(15(21)23-16(2,3)4)6-18-14(13)19-9-17-7-12(19)8-20(10)22/h6-8,10,13,22H,5,9H2,1-4H3
InChIKeyYGKGBDDMMQPBRN-UHFFFAOYSA-N
XLogP1.91
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate?
The IUPAC name of tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate (CID 54506967) is tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate?
The canonical SMILES for tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate is CC1C2CC(C(=O)OC(C)(C)C)=CN=C2N2CN=CC2=CN1O.
What is the InChIKey of tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate?
The InChIKey is YGKGBDDMMQPBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-10-13-5-11(15(21)23-16(2,3)4)6-18-14(13)19-9-17-7-12(19)8-20(10)22/h6-8,10,13,22H,5,9H2,1-4H3.
What are the key properties of tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate?
tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-hydroxy-9-methyl-2,4,8,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),4,6,12-tetraene-12-carboxylate is sourced from PubChem (CID 54506967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).