2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid

C28H35N3O3Si — CID 66726980

IUPAC2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1ccn(C3CCC(c4ccccc4C(=O)O)CC3)c12
InChIInChI=1S/C28H35N3O3Si/c1-35(2,3)17-16-34-19-30-14-13-25-26-21(18-29-27(25)30)12-15-31(26)22-10-8-20(9-11-22)23-6-4-5-7-24(23)28(32)33/h4-7,12-15,18,20,22H,8-11,16-17,19H2,1-3H3,(H,32,33)
InChIKeyMHIIZMRSDYNVAE-UHFFFAOYSA-N
MW489.69 g/mol
LogP6.90
Rot. Bonds8

About 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid

2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid (PubChem CID 66726980) has the molecular formula C28H35N3O3Si and a molecular weight of 489.69 g/mol. Its IUPAC name is 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid
PubChem CID66726980
Molecular FormulaC28H35N3O3Si
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid
SMILESC[Si](C)(C)CCOCn1ccc2c1ncc1ccn(C3CCC(c4ccccc4C(=O)O)CC3)c12
InChIInChI=1S/C28H35N3O3Si/c1-35(2,3)17-16-34-19-30-14-13-25-26-21(18-29-27(25)30)12-15-31(26)22-10-8-20(9-11-22)23-6-4-5-7-24(23)28(32)33/h4-7,12-15,18,20,22H,8-11,16-17,19H2,1-3H3,(H,32,33)
InChIKeyMHIIZMRSDYNVAE-UHFFFAOYSA-N
XLogP6.90
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid?
The IUPAC name of 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid (CID 66726980) is 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid.
What is the SMILES notation for 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid?
The canonical SMILES for 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid is C[Si](C)(C)CCOCn1ccc2c1ncc1ccn(C3CCC(c4ccccc4C(=O)O)CC3)c12.
What is the InChIKey of 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid?
The InChIKey is MHIIZMRSDYNVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3Si/c1-35(2,3)17-16-34-19-30-14-13-25-26-21(18-29-27(25)30)12-15-31(26)22-10-8-20(9-11-22)23-6-4-5-7-24(23)28(32)33/h4-7,12-15,18,20,22H,8-11,16-17,19H2,1-3H3,(H,32,33).
What are the key properties of 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid?
2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid has a molecular weight of 489.69 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-(2-trimethylsilylethoxymethyl)-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]benzoic acid is sourced from PubChem (CID 66726980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).