3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate

C53H50NO6- — CID 22126882

IUPAC3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
SMILESO=C([O-])N1CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C53H51NO6/c55-52(56)54-35-45(39-60-53(46-20-7-2-8-21-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48)51(50(36-54)59-38-41-26-27-42-18-13-14-19-44(42)34-41)43-28-30-49(31-29-43)58-33-15-32-57-37-40-16-5-1-6-17-40/h1-14,16-31,34,45,50-51H,15,32-33,35-39H2,(H,55,56)/p-1
InChIKeyPFGYRNRTULYSMH-UHFFFAOYSA-M
MW796.98 g/mol
LogP9.78
Rot. Bonds17

About 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate

3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate (PubChem CID 22126882) has the molecular formula C53H50NO6- and a molecular weight of 796.98 g/mol. Its IUPAC name is 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
PubChem CID22126882
Molecular FormulaC53H50NO6-
Molecular Weight796.98 g/mol
Exact Mass796.36
IUPAC Name3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
SMILESO=C([O-])N1CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1
InChIInChI=1S/C53H51NO6/c55-52(56)54-35-45(39-60-53(46-20-7-2-8-21-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48)51(50(36-54)59-38-41-26-27-42-18-13-14-19-44(42)34-41)43-28-30-49(31-29-43)58-33-15-32-57-37-40-16-5-1-6-17-40/h1-14,16-31,34,45,50-51H,15,32-33,35-39H2,(H,55,56)/p-1
InChIKeyPFGYRNRTULYSMH-UHFFFAOYSA-M
XLogP9.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.98
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-[(4-carboxyphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22127304
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293
3-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-[(4-propan-2-ylphenyl)methoxy]piperidine-1-carboxylate
CID 22126688
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57217168
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3,5-bis[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128250
4-[4-[2-(benzenesulfonyl)ethoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 22127382
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylsulfanylethoxy)phenyl]piperidine-1-carboxylate
CID 22128353

Frequently Asked Questions

What is the IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate?
The IUPAC name of 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate (CID 22126882) is 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate is O=C([O-])N1CC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(c2ccc(OCCCOCc3ccccc3)cc2)C(OCc2ccc3ccccc3c2)C1.
What is the InChIKey of 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate?
The InChIKey is PFGYRNRTULYSMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H51NO6/c55-52(56)54-35-45(39-60-53(46-20-7-2-8-21-46,47-22-9-3-10-23-47)48-24-11-4-12-25-48)51(50(36-54)59-38-41-26-27-42-18-13-14-19-44(42)34-41)43-28-30-49(31-29-43)58-33-15-32-57-37-40-16-5-1-6-17-40/h1-14,16-31,34,45,50-51H,15,32-33,35-39H2,(H,55,56)/p-1.
What are the key properties of 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate?
3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate has a molecular weight of 796.98 g/mol, XLogP of 9.78, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 22126882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).