2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid

C24H29N3O5Si — CID 175757041

IUPAC2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
SMILESC[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@@H]1COC[C@H]1N3c1ccccc1C(=O)O
InChIInChI=1S/C24H29N3O5Si/c1-33(2,3)11-10-30-15-26-9-8-16-12-19-23(25-22(16)26)32-21-14-31-13-20(21)27(19)18-7-5-4-6-17(18)24(28)29/h4-9,12,20-21H,10-11,13-15H2,1-3H3,(H,28,29)/t20-,21-/m1/s1
InChIKeyIEDYVMMSOURCBP-NHCUHLMSSA-N
MW467.60 g/mol
LogP4.34
Rot. Bonds7

About 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid

2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid (PubChem CID 175757041) has the molecular formula C24H29N3O5Si and a molecular weight of 467.60 g/mol. Its IUPAC name is 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid.

Molecular Properties

Compound Name2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
PubChem CID175757041
Molecular FormulaC24H29N3O5Si
Molecular Weight467.60 g/mol
Exact Mass467.19
IUPAC Name2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid
SMILESC[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@@H]1COC[C@H]1N3c1ccccc1C(=O)O
InChIInChI=1S/C24H29N3O5Si/c1-33(2,3)11-10-30-15-26-9-8-16-12-19-23(25-22(16)26)32-21-14-31-13-20(21)27(19)18-7-5-4-6-17(18)24(28)29/h4-9,12,20-21H,10-11,13-15H2,1-3H3,(H,28,29)/t20-,21-/m1/s1
InChIKeyIEDYVMMSOURCBP-NHCUHLMSSA-N
XLogP4.34
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The IUPAC name of 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid (CID 175757041) is 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid.
What is the SMILES notation for 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The canonical SMILES for 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid is C[Si](C)(C)CCOCn1ccc2cc3c(nc21)O[C@@H]1COC[C@H]1N3c1ccccc1C(=O)O.
What is the InChIKey of 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
The InChIKey is IEDYVMMSOURCBP-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H29N3O5Si/c1-33(2,3)11-10-30-15-26-9-8-16-12-19-23(25-22(16)26)32-21-14-31-13-20(21)27(19)18-7-5-4-6-17(18)24(28)29/h4-9,12,20-21H,10-11,13-15H2,1-3H3,(H,28,29)/t20-,21-/m1/s1.
What are the key properties of 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid?
2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid has a molecular weight of 467.60 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(11R,15S)-4-(2-trimethylsilylethoxymethyl)-13,16-dioxa-2,4,10-triazatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7-tetraen-10-yl]benzoic acid is sourced from PubChem (CID 175757041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).