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

C27H29Cl3N4O6Si — CID 176886467

IUPAC(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[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)NCC3)C1=O
InChIInChI=1S/C27H29Cl3N4O6Si/c1-41(2,3)11-10-39-14-33-21(35)7-6-20(25(33)36)34-19-5-4-16(22-23(19)32(27(34)38)9-8-31-22)26(37)40-24-17(29)12-15(28)13-18(24)30/h4-5,12-13,20,31H,6-11,14H2,1-3H3
InChIKeyKDBLGAJUEWFCQU-UHFFFAOYSA-N
MW640.00 g/mol
LogP5.41
Rot. Bonds8

About (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[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-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate (PubChem CID 176886467) has the molecular formula C27H29Cl3N4O6Si and a molecular weight of 640.00 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[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-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate
PubChem CID176886467
Molecular FormulaC27H29Cl3N4O6Si
Molecular Weight640.00 g/mol
Exact Mass638.09
IUPAC Name(2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[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)NCC3)C1=O
InChIInChI=1S/C27H29Cl3N4O6Si/c1-41(2,3)11-10-39-14-33-21(35)7-6-20(25(33)36)34-19-5-4-16(22-23(19)32(27(34)38)9-8-31-22)26(37)40-24-17(29)12-15(28)13-18(24)30/h4-5,12-13,20,31H,6-11,14H2,1-3H3
InChIKeyKDBLGAJUEWFCQU-UHFFFAOYSA-N
XLogP5.41
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.00
LogP ≤ 55.41
H-Bond Donors ≤ 51
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-1,3,9-triazatricyclo[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-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate (CID 176886467) is (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[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-1,3,9-triazatricyclo[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-1,3,9-triazatricyclo[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)NCC3)C1=O.
What is the InChIKey of (2,4,6-trichlorophenyl) 3-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-2-oxo-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate?
The InChIKey is KDBLGAJUEWFCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N4O6Si/c1-41(2,3)11-10-39-14-33-21(35)7-6-20(25(33)36)34-19-5-4-16(22-23(19)32(27(34)38)9-8-31-22)26(37)40-24-17(29)12-15(28)13-18(24)30/h4-5,12-13,20,31H,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-1,3,9-triazatricyclo[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-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate has a molecular weight of 640.00 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 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-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-7-carboxylate is sourced from PubChem (CID 176886467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).