(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine

C34H39NO4 — CID 57217168

IUPAC(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
SMILESCOC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C34H39NO4/c1-36-25-31-21-35-22-33(39-24-27-12-13-28-10-5-6-11-30(28)20-27)34(31)29-14-16-32(17-15-29)38-19-7-18-37-23-26-8-3-2-4-9-26/h2-6,8-17,20,31,33-35H,7,18-19,21-25H2,1H3/t31-,33-,34-/m0/s1
InChIKeyWUAIVTZASDYIOE-XLDNGHKCSA-N
MW525.69 g/mol
LogP6.36
Rot. Bonds13

About (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine

(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine (PubChem CID 57217168) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine.

Molecular Properties

Compound Name(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
PubChem CID57217168
Molecular FormulaC34H39NO4
Molecular Weight525.69 g/mol
Exact Mass525.29
IUPAC Name(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
SMILESCOC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1
InChIInChI=1S/C34H39NO4/c1-36-25-31-21-35-22-33(39-24-27-12-13-28-10-5-6-11-30(28)20-27)34(31)29-14-16-32(17-15-29)38-19-7-18-37-23-26-8-3-2-4-9-26/h2-6,8-17,20,31,33-35H,7,18-19,21-25H2,1H3/t31-,33-,34-/m0/s1
InChIKeyWUAIVTZASDYIOE-XLDNGHKCSA-N
XLogP6.36
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3S,4S,5R)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]methylsulfanyl]pyridine
CID 10304248
4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-3,5-bis(naphthalen-2-ylmethoxy)piperidine
CID 22127629
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22127509
5-[(4-methylsulfanylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol
CID 22126831
4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22128752
7-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22126300
6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-ol;hydrochloride
CID 22128155
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
5-[(3,5-dichlorophenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-ol;hydrochloride
CID 22127768
3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]-5-(trityloxymethyl)piperidine-1-carboxylate
CID 22126882
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
The IUPAC name of (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine (CID 57217168) is (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine.
What is the SMILES notation for (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
The canonical SMILES for (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine is COC[C@@H]1CNC[C@H](OCc2ccc3ccccc3c2)[C@H]1c1ccc(OCCCOCc2ccccc2)cc1.
What is the InChIKey of (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
The InChIKey is WUAIVTZASDYIOE-XLDNGHKCSA-N. The full InChI is InChI=1S/C34H39NO4/c1-36-25-31-21-35-22-33(39-24-27-12-13-28-10-5-6-11-30(28)20-27)34(31)29-14-16-32(17-15-29)38-19-7-18-37-23-26-8-3-2-4-9-26/h2-6,8-17,20,31,33-35H,7,18-19,21-25H2,1H3/t31-,33-,34-/m0/s1.
What are the key properties of (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
(3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine has a molecular weight of 525.69 g/mol, XLogP of 6.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-3-(methoxymethyl)-5-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine is sourced from PubChem (CID 57217168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).