5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate

C26H30N6O6 — CID 167152103

IUPAC5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate
SMILESCN1CC(c2ncno2)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C26H30N6O6/c1-26(2,3)37-25(35)31-13-18-19(10-20(31)24(34)36-14-16-8-6-5-7-9-16)29-32-12-17(22-27-15-28-38-22)11-30(4)23(33)21(18)32/h5-9,15,17,20H,10-14H2,1-4H3
InChIKeyZXVWBEDWVLLSEI-UHFFFAOYSA-N
MW522.56 g/mol
LogP2.54
Rot. Bonds4

About 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate

5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate (PubChem CID 167152103) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate
PubChem CID167152103
Molecular FormulaC26H30N6O6
Molecular Weight522.56 g/mol
Exact Mass522.22
IUPAC Name5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate
SMILESCN1CC(c2ncno2)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C3
InChIInChI=1S/C26H30N6O6/c1-26(2,3)37-25(35)31-13-18-19(10-20(31)24(34)36-14-16-8-6-5-7-9-16)29-32-12-17(22-27-15-28-38-22)11-30(4)23(33)21(18)32/h5-9,15,17,20H,10-14H2,1-4H3
InChIKeyZXVWBEDWVLLSEI-UHFFFAOYSA-N
XLogP2.54
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

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tert-butyl (5R)-11-(hydroxymethyl)-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate
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CID 150439110
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
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2-O-benzyl 1-O-tert-butyl (2S)-4-hydroxy-3-oxopyrrolidine-1,2-dicarboxylate
CID 91507065
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
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CID 58030139
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2-O-benzyl 1-O-tert-butyl (2S)-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 163224854
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-(fluoromethyl)pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate?
The IUPAC name of 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate (CID 167152103) is 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate.
What is the SMILES notation for 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate?
The canonical SMILES for 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate is CN1CC(c2ncno2)Cn2nc3c(c2C1=O)CN(C(=O)OC(C)(C)C)C(C(=O)OCc1ccccc1)C3.
What is the InChIKey of 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate?
The InChIKey is ZXVWBEDWVLLSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-26(2,3)37-25(35)31-13-18-19(10-20(31)24(34)36-14-16-8-6-5-7-9-16)29-32-12-17(22-27-15-28-38-22)11-30(4)23(33)21(18)32/h5-9,15,17,20H,10-14H2,1-4H3.
What are the key properties of 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate?
5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate has a molecular weight of 522.56 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 4-O-tert-butyl 13-methyl-11-(1,2,4-oxadiazol-5-yl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,5-dicarboxylate is sourced from PubChem (CID 167152103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).