4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

C28H39N3O4Si — CID 67403173

IUPAC4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCc1cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C28H39N3O4Si/c1-22-16-23(17-24-18-31(29-26(22)24)21-34-14-15-36(2,3)4)19-35-20-28(25-8-6-5-7-9-25)10-12-30(13-11-28)27(32)33/h5-9,16-18H,10-15,19-21H2,1-4H3,(H,32,33)
InChIKeyKIZXTFUHKZFGKD-UHFFFAOYSA-N
MW509.72 g/mol
LogP5.89
Rot. Bonds10

About 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid

4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67403173) has the molecular formula C28H39N3O4Si and a molecular weight of 509.72 g/mol. Its IUPAC name is 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
PubChem CID67403173
Molecular FormulaC28H39N3O4Si
Molecular Weight509.72 g/mol
Exact Mass509.27
IUPAC Name4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid
SMILESCc1cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)cc2cn(COCC[Si](C)(C)C)nc12
InChIInChI=1S/C28H39N3O4Si/c1-22-16-23(17-24-18-31(29-26(22)24)21-34-14-15-36(2,3)4)19-35-20-28(25-8-6-5-7-9-25)10-12-30(13-11-28)27(32)33/h5-9,16-18H,10-15,19-21H2,1-4H3,(H,32,33)
InChIKeyKIZXTFUHKZFGKD-UHFFFAOYSA-N
XLogP5.89
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.89
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 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid (CID 67403173) is 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is Cc1cc(COCC2(c3ccccc3)CCN(C(=O)O)CC2)cc2cn(COCC[Si](C)(C)C)nc12.
What is the InChIKey of 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is KIZXTFUHKZFGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4Si/c1-22-16-23(17-24-18-31(29-26(22)24)21-34-14-15-36(2,3)4)19-35-20-28(25-8-6-5-7-9-25)10-12-30(13-11-28)27(32)33/h5-9,16-18H,10-15,19-21H2,1-4H3,(H,32,33).
What are the key properties of 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid?
4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 509.72 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-methyl-2-(2-trimethylsilylethoxymethyl)indazol-5-yl]methoxymethyl]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67403173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).