(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate

C29H30Cl3N3O8Si — CID 176886550

IUPAC(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)ccc42)O[C@@H]2COC[C@@H]23)C1=O
InChIInChI=1S/C29H30Cl3N3O8Si/c1-44(2,3)9-8-40-14-33-23(36)7-6-20(27(33)37)34-19-5-4-16(28(38)43-26-17(31)10-15(30)11-18(26)32)25-24(19)35(29(34)39)21-12-41-13-22(21)42-25/h4-5,10-11,20-22H,6-9,12-14H2,1-3H3/t20?,21-,22+/m0/s1
InChIKeyDIMIQIBLTYJMJN-JTGIGXABSA-N
MW683.02 g/mol
LogP5.32
Rot. Bonds8

About (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate

(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate (PubChem CID 176886550) has the molecular formula C29H30Cl3N3O8Si and a molecular weight of 683.02 g/mol. Its IUPAC name is (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate.

Molecular Properties

Compound Name(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate
PubChem CID176886550
Molecular FormulaC29H30Cl3N3O8Si
Molecular Weight683.02 g/mol
Exact Mass681.09
IUPAC Name(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate
SMILESC[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)ccc42)O[C@@H]2COC[C@@H]23)C1=O
InChIInChI=1S/C29H30Cl3N3O8Si/c1-44(2,3)9-8-40-14-33-23(36)7-6-20(27(33)37)34-19-5-4-16(28(38)43-26-17(31)10-15(30)11-18(26)32)25-24(19)35(29(34)39)21-12-41-13-22(21)42-25/h4-5,10-11,20-22H,6-9,12-14H2,1-3H3/t20?,21-,22+/m0/s1
InChIKeyDIMIQIBLTYJMJN-JTGIGXABSA-N
XLogP5.32
TPSA118.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.02
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate?
The IUPAC name of (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate (CID 176886550) is (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate.
What is the SMILES notation for (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate?
The canonical SMILES for (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate is C[Si](C)(C)CCOCN1C(=O)CCC(n2c(=O)n3c4c(c(C(=O)Oc5c(Cl)cc(Cl)cc5Cl)ccc42)O[C@@H]2COC[C@@H]23)C1=O.
What is the InChIKey of (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate?
The InChIKey is DIMIQIBLTYJMJN-JTGIGXABSA-N. The full InChI is InChI=1S/C29H30Cl3N3O8Si/c1-44(2,3)9-8-40-14-33-23(36)7-6-20(27(33)37)34-19-5-4-16(28(38)43-26-17(31)10-15(30)11-18(26)32)25-24(19)35(29(34)39)21-12-41-13-22(21)42-25/h4-5,10-11,20-22H,6-9,12-14H2,1-3H3/t20?,21-,22+/m0/s1.
What are the key properties of (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate?
(2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate has a molecular weight of 683.02 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trichlorophenyl) (2S,6S)-13-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-14-oxo-4,7-dioxa-1,13-diazatetracyclo[6.6.1.02,6.012,15]pentadeca-8,10,12(15)-triene-9-carboxylate is sourced from PubChem (CID 176886550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).