4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid

C37H47NO7SSi — CID 22128839

IUPAC4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCOc1ccc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCOCc4cccs4)cc3)cc2c1
InChIInChI=1S/C37H47NO7SSi/c1-47(2,3)21-19-42-27-45-33-14-9-29-8-7-28(22-31(29)23-33)25-44-36-24-38(37(39)40)16-15-35(36)30-10-12-32(13-11-30)43-18-5-17-41-26-34-6-4-20-46-34/h4,6-14,20,22-23,35-36H,5,15-19,21,24-27H2,1-3H3,(H,39,40)
InChIKeyQMDANZJGOJOQLQ-UHFFFAOYSA-N
MW677.94 g/mol
LogP8.63
Rot. Bonds17

About 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid

4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid (PubChem CID 22128839) has the molecular formula C37H47NO7SSi and a molecular weight of 677.94 g/mol. Its IUPAC name is 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
PubChem CID22128839
Molecular FormulaC37H47NO7SSi
Molecular Weight677.94 g/mol
Exact Mass677.28
IUPAC Name4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid
SMILESC[Si](C)(C)CCOCOc1ccc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCOCc4cccs4)cc3)cc2c1
InChIInChI=1S/C37H47NO7SSi/c1-47(2,3)21-19-42-27-45-33-14-9-29-8-7-28(22-31(29)23-33)25-44-36-24-38(37(39)40)16-15-35(36)30-10-12-32(13-11-30)43-18-5-17-41-26-34-6-4-20-46-34/h4,6-14,20,22-23,35-36H,5,15-19,21,24-27H2,1-3H3,(H,39,40)
InChIKeyQMDANZJGOJOQLQ-UHFFFAOYSA-N
XLogP8.63
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.94
LogP ≤ 58.63
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
4-[4-[2-(4-bromophenoxy)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylic acid
CID 22128667
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine-1-carboxylic acid
CID 22126829
3-[[7-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22127074
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
2-[[7-[[4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxymethoxy]ethyl-trimethylsilane
CID 70126616
2-trimethylsilylethyl 4-(4-fluorophenyl)-3-[[5-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 90838286
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid (CID 22128839) is 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid is C[Si](C)(C)CCOCOc1ccc2ccc(COC3CN(C(=O)O)CCC3c3ccc(OCCCOCc4cccs4)cc3)cc2c1.
What is the InChIKey of 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is QMDANZJGOJOQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO7SSi/c1-47(2,3)21-19-42-27-45-33-14-9-29-8-7-28(22-31(29)23-33)25-44-36-24-38(37(39)40)16-15-35(36)30-10-12-32(13-11-30)43-18-5-17-41-26-34-6-4-20-46-34/h4,6-14,20,22-23,35-36H,5,15-19,21,24-27H2,1-3H3,(H,39,40).
What are the key properties of 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid?
4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 677.94 g/mol, XLogP of 8.63, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(thiophen-2-ylmethoxy)propoxy]phenyl]-3-[[7-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22128839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).