methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

C25H25N3O5 — CID 43854034

IUPACmethyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCOC(=O)CC12C(=O)NCCN1C(c1ccc(C)cc1)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C25H25N3O5/c1-15-8-10-16(11-9-15)21-19-20(23(31)28(22(19)30)17-6-4-3-5-7-17)25(14-18(29)33-2)24(32)26-12-13-27(21)25/h3-11,19-21H,12-14H2,1-2H3,(H,26,32)
InChIKeyPQMKZDYILXCIJA-UHFFFAOYSA-N
MW447.49 g/mol
LogP1.59
Rot. Bonds4

About methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate

methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (PubChem CID 43854034) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
PubChem CID43854034
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Namemethyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate
SMILESCOC(=O)CC12C(=O)NCCN1C(c1ccc(C)cc1)C1C(=O)N(c3ccccc3)C(=O)C12
InChIInChI=1S/C25H25N3O5/c1-15-8-10-16(11-9-15)21-19-20(23(31)28(22(19)30)17-6-4-3-5-7-17)25(14-18(29)33-2)24(32)26-12-13-27(21)25/h3-11,19-21H,12-14H2,1-2H3,(H,26,32)
InChIKeyPQMKZDYILXCIJA-UHFFFAOYSA-N
XLogP1.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The IUPAC name of methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate (CID 43854034) is methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate.
What is the SMILES notation for methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The canonical SMILES for methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is COC(=O)CC12C(=O)NCCN1C(c1ccc(C)cc1)C1C(=O)N(c3ccccc3)C(=O)C12.
What is the InChIKey of methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
The InChIKey is PQMKZDYILXCIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15-8-10-16(11-9-15)21-19-20(23(31)28(22(19)30)17-6-4-3-5-7-17)25(14-18(29)33-2)24(32)26-12-13-27(21)25/h3-11,19-21H,12-14H2,1-2H3,(H,26,32).
What are the key properties of methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate?
methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate has a molecular weight of 447.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-(4-methylphenyl)-3,5,12-trioxo-4-phenyl-4,8,11-triazatricyclo[6.4.0.02,6]dodecan-1-yl]acetate is sourced from PubChem (CID 43854034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).