(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate

C27H28Cl3N3O7Si — CID 176886305

IUPAC(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)ccc42)OCC3)C1=O
InChIInChI=1S/C27H28Cl3N3O7Si/c1-41(2,3)11-10-38-14-32-21(34)7-6-20(25(32)35)33-19-5-4-16(23-22(19)31(27(33)37)8-9-39-23)26(36)40-24-17(29)12-15(28)13-18(24)30/h4-5,12-13,20H,6-11,14H2,1-3H3
InChIKeyMDNFSRZBYIJQHS-UHFFFAOYSA-N
MW640.98 g/mol
LogP5.38
Rot. Bonds8

About (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate

(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate (PubChem CID 176886305) has the molecular formula C27H28Cl3N3O7Si and a molecular weight of 640.98 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate
PubChem CID176886305
Molecular FormulaC27H28Cl3N3O7Si
Molecular Weight640.98 g/mol
Exact Mass639.08
IUPAC Name(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)ccc42)OCC3)C1=O
InChIInChI=1S/C27H28Cl3N3O7Si/c1-41(2,3)11-10-38-14-32-21(34)7-6-20(25(32)35)33-19-5-4-16(23-22(19)31(27(33)37)8-9-39-23)26(36)40-24-17(29)12-15(28)13-18(24)30/h4-5,12-13,20H,6-11,14H2,1-3H3
InChIKeyMDNFSRZBYIJQHS-UHFFFAOYSA-N
XLogP5.38
TPSA109.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.98
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate (CID 176886305) is (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate is C[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)ccc42)OCC3)C1=O.
What is the InChIKey of (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate?
The InChIKey is MDNFSRZBYIJQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl3N3O7Si/c1-41(2,3)11-10-38-14-32-21(34)7-6-20(25(32)35)33-19-5-4-16(23-22(19)31(27(33)37)8-9-39-23)26(36)40-24-17(29)12-15(28)13-18(24)30/h4-5,12-13,20H,6-11,14H2,1-3H3.
What are the key properties of (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate?
(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate has a molecular weight of 640.98 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate is sourced from PubChem (CID 176886305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).