(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine

C44H56N2O2S2 — CID 134313057

IUPAC(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine
SMILESCSc1cc(CN2CCCC[C@H]2C)ccc1OCc1cccc(-c2cccc(COc3ccc(CN4CCCC[C@H]4C)cc3SC)c2C)c1C
InChIInChI=1S/C44H56N2O2S2/c1-31-13-7-9-23-45(31)27-35-19-21-41(43(25-35)49-5)47-29-37-15-11-17-39(33(37)3)40-18-12-16-38(34(40)4)30-48-42-22-20-36(26-44(42)50-6)28-46-24-10-8-14-32(46)2/h11-12,15-22,25-26,31-32H,7-10,13-14,23-24,27-30H2,1-6H3/t31-,32-/m1/s1
InChIKeyDKZCDALYHBJBNP-ROJLCIKYSA-N
MW709.08 g/mol
LogP11.32
Rot. Bonds13

About (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine

(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine (PubChem CID 134313057) has the molecular formula C44H56N2O2S2 and a molecular weight of 709.08 g/mol. Its IUPAC name is (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine.

Molecular Properties

Compound Name(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine
PubChem CID134313057
Molecular FormulaC44H56N2O2S2
Molecular Weight709.08 g/mol
Exact Mass708.38
IUPAC Name(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine
SMILESCSc1cc(CN2CCCC[C@H]2C)ccc1OCc1cccc(-c2cccc(COc3ccc(CN4CCCC[C@H]4C)cc3SC)c2C)c1C
InChIInChI=1S/C44H56N2O2S2/c1-31-13-7-9-23-45(31)27-35-19-21-41(43(25-35)49-5)47-29-37-15-11-17-39(33(37)3)40-18-12-16-38(34(40)4)30-48-42-22-20-36(26-44(42)50-6)28-46-24-10-8-14-32(46)2/h11-12,15-22,25-26,31-32H,7-10,13-14,23-24,27-30H2,1-6H3/t31-,32-/m1/s1
InChIKeyDKZCDALYHBJBNP-ROJLCIKYSA-N
XLogP11.32
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.08
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine with MolForge

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Related Compounds

(2S)-1-[[3-hydroxy-4-[[3-[3-[[2-hydroxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 134313127
(2S)-1-[[4-[[3-[3-[[4-[[(2S)-2-carboxypiperidin-1-yl]methyl]-2-cyanophenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-3-cyanophenyl]methyl]piperidine-2-carboxylic acid
CID 134305021
1-[[3-methyl-4-[[2-methyl-3-[2-methyl-3-[[2-methyl-4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134318280
(2S)-1-[[4-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 121460090
[2-methoxy-5-[(2-methylpiperidin-1-yl)methyl]phenyl]methanamine
CID 65341173
1-[[3-bromo-4-[[2-methyl-3-[2-methyl-3-[[4-(piperidin-1-ylmethyl)phenoxy]methyl]phenyl]phenyl]methoxy]phenyl]methyl]piperidine
CID 134313085
2-methoxy-5-[(2-methylazepan-1-yl)methyl]phenol
CID 82980366
(2S)-1-[[3-chloro-4-[[3-[3-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 175876769
(2R)-1-[[2-[(3-iodophenyl)methoxy]-5-methyl-4-propan-2-ylphenyl]methyl]-2-methylpiperidine
CID 170294080
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
1-[(4-iodophenyl)methyl]-2-methylpiperidine
CID 65477935
[2-fluoro-5-[(2-methylpiperidin-1-yl)methyl]phenyl]boronic acid
CID 54970904

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine?
The IUPAC name of (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine (CID 134313057) is (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine.
What is the SMILES notation for (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine?
The canonical SMILES for (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine is CSc1cc(CN2CCCC[C@H]2C)ccc1OCc1cccc(-c2cccc(COc3ccc(CN4CCCC[C@H]4C)cc3SC)c2C)c1C.
What is the InChIKey of (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine?
The InChIKey is DKZCDALYHBJBNP-ROJLCIKYSA-N. The full InChI is InChI=1S/C44H56N2O2S2/c1-31-13-7-9-23-45(31)27-35-19-21-41(43(25-35)49-5)47-29-37-15-11-17-39(33(37)3)40-18-12-16-38(34(40)4)30-48-42-22-20-36(26-44(42)50-6)28-46-24-10-8-14-32(46)2/h11-12,15-22,25-26,31-32H,7-10,13-14,23-24,27-30H2,1-6H3/t31-,32-/m1/s1.
What are the key properties of (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine?
(2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine has a molecular weight of 709.08 g/mol, XLogP of 11.32, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-[[4-[[2-methyl-3-[2-methyl-3-[[4-[[(2R)-2-methylpiperidin-1-yl]methyl]-2-methylsulfanylphenoxy]methyl]phenyl]phenyl]methoxy]-3-methylsulfanylphenyl]methyl]piperidine is sourced from PubChem (CID 134313057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).