methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate

C22H26N4O3 — CID 98062483

IUPACmethyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCc3nc4cc(C(C)(C)C)[nH]n4c(=O)c3C2)cc1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)18-11-19-23-17-9-10-25(13-16(17)20(27)26(19)24-18)12-14-5-7-15(8-6-14)21(28)29-4/h5-8,11,24H,9-10,12-13H2,1-4H3
InChIKeyPUPFOSBMSOBBLK-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.66
Rot. Bonds3

About methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate

methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate (PubChem CID 98062483) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
PubChem CID98062483
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCc3nc4cc(C(C)(C)C)[nH]n4c(=O)c3C2)cc1
InChIInChI=1S/C22H26N4O3/c1-22(2,3)18-11-19-23-17-9-10-25(13-16(17)20(27)26(19)24-18)12-14-5-7-15(8-6-14)21(28)29-4/h5-8,11,24H,9-10,12-13H2,1-4H3
InChIKeyPUPFOSBMSOBBLK-UHFFFAOYSA-N
XLogP2.66
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate (CID 98062483) is methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCc3nc4cc(C(C)(C)C)[nH]n4c(=O)c3C2)cc1.
What is the InChIKey of methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate?
The InChIKey is PUPFOSBMSOBBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-22(2,3)18-11-19-23-17-9-10-25(13-16(17)20(27)26(19)24-18)12-14-5-7-15(8-6-14)21(28)29-4/h5-8,11,24H,9-10,12-13H2,1-4H3.
What are the key properties of methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate?
methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate has a molecular weight of 394.48 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-tert-butyl-8-oxo-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-11-yl)methyl]benzoate is sourced from PubChem (CID 98062483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).