(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol

C36H43NO6 — CID 10232057

IUPAC(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
SMILESOC[C@@H](O)COCc1ccc2ccc(CO[C@H]3CNCC[C@H]3c3ccc(OCCCOCc4ccccc4)cc3)cc2c1
InChIInChI=1S/C36H43NO6/c38-22-33(39)26-41-24-28-7-9-30-10-8-29(20-32(30)19-28)25-43-36-21-37-16-15-35(36)31-11-13-34(14-12-31)42-18-4-17-40-23-27-5-2-1-3-6-27/h1-3,5-14,19-20,33,35-39H,4,15-18,21-26H2/t33-,35+,36+/m1/s1
InChIKeyGMIBQBWHDQDVMJ-YGIRKPQBSA-N
MW585.74 g/mol
LogP5.36
Rot. Bonds16

About (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol

(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol (PubChem CID 10232057) has the molecular formula C36H43NO6 and a molecular weight of 585.74 g/mol. Its IUPAC name is (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
PubChem CID10232057
Molecular FormulaC36H43NO6
Molecular Weight585.74 g/mol
Exact Mass585.31
IUPAC Name(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol
SMILESOC[C@@H](O)COCc1ccc2ccc(CO[C@H]3CNCC[C@H]3c3ccc(OCCCOCc4ccccc4)cc3)cc2c1
InChIInChI=1S/C36H43NO6/c38-22-33(39)26-41-24-28-7-9-30-10-8-29(20-32(30)19-28)25-43-36-21-37-16-15-35(36)31-11-13-34(14-12-31)42-18-4-17-40-23-27-5-2-1-3-6-27/h1-3,5-14,19-20,33,35-39H,4,15-18,21-26H2/t33-,35+,36+/m1/s1
InChIKeyGMIBQBWHDQDVMJ-YGIRKPQBSA-N
XLogP5.36
TPSA89.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol with MolForge

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Related Compounds

(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 100967467
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
4-[4-[3-[(4-iodophenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22127509
(3S,4S)-3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenoxyethoxymethyl)phenyl]piperidine
CID 100967460
4-[4-[3-[(3-methylphenyl)methoxy]propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 22128752
3-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-1-ol
CID 22127202
4-[4-[3-(4-methylphenoxy)propoxy]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine
CID 140989345
4-[2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethoxymethyl]pyridine
CID 22128809
4-[2-[6-[[4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]oxyethyl]morpholine
CID 22126613
1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
CID 22128680
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine
CID 18793416

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol?
The IUPAC name of (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol (CID 10232057) is (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol.
What is the SMILES notation for (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol?
The canonical SMILES for (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol is OC[C@@H](O)COCc1ccc2ccc(CO[C@H]3CNCC[C@H]3c3ccc(OCCCOCc4ccccc4)cc3)cc2c1.
What is the InChIKey of (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol?
The InChIKey is GMIBQBWHDQDVMJ-YGIRKPQBSA-N. The full InChI is InChI=1S/C36H43NO6/c38-22-33(39)26-41-24-28-7-9-30-10-8-29(20-32(30)19-28)25-43-36-21-37-16-15-35(36)31-11-13-34(14-12-31)42-18-4-17-40-23-27-5-2-1-3-6-27/h1-3,5-14,19-20,33,35-39H,4,15-18,21-26H2/t33-,35+,36+/m1/s1.
What are the key properties of (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol?
(2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol has a molecular weight of 585.74 g/mol, XLogP of 5.36, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[[7-[[(3R,4S)-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidin-3-yl]oxymethyl]naphthalen-2-yl]methoxy]propane-1,2-diol is sourced from PubChem (CID 10232057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).