2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate

C22H27N3O5 — CID 58752958

IUPAC2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOc1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21
InChIInChI=1S/C22H27N3O5/c1-5-22(3,4)21(27)29-11-10-28-14-30-16-7-8-17-18(13-16)24-23(17)25(24)19-12-15(2)6-9-20(19)26/h6-9,12-13,26H,5,10-11,14H2,1-4H3
InChIKeyNDXXSAJLOWMLHC-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.77
Rot. Bonds9

About 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate

2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate (PubChem CID 58752958) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate
PubChem CID58752958
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCOCOc1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21
InChIInChI=1S/C22H27N3O5/c1-5-22(3,4)21(27)29-11-10-28-14-30-16-7-8-17-18(13-16)24-23(17)25(24)19-12-15(2)6-9-20(19)26/h6-9,12-13,26H,5,10-11,14H2,1-4H3
InChIKeyNDXXSAJLOWMLHC-UHFFFAOYSA-N
XLogP3.77
TPSA78.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate (CID 58752958) is 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCOCOc1ccc2c(c1)n1n(-c3cc(C)ccc3O)n21.
What is the InChIKey of 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate?
The InChIKey is NDXXSAJLOWMLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-5-22(3,4)21(27)29-11-10-28-14-30-16-7-8-17-18(13-16)24-23(17)25(24)19-12-15(2)6-9-20(19)26/h6-9,12-13,26H,5,10-11,14H2,1-4H3.
What are the key properties of 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate?
2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate has a molecular weight of 413.47 g/mol, XLogP of 3.77, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-(2-hydroxy-5-methylphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]oxymethoxy]ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58752958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).