[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

C22H36N2O3 — CID 72904268

IUPAC[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCOc1c(C)cc(C)cc1CN1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1
InChIInChI=1S/C22H36N2O3/c1-16-8-17(2)22(27-3)19(9-16)10-24-12-20(21(13-24)15-26)11-23-6-4-18(14-25)5-7-23/h8-9,18,20-21,25-26H,4-7,10-15H2,1-3H3/t20-,21-/m1/s1
InChIKeyYVGSCFPMDJUOSC-NHCUHLMSSA-N
MW376.54 g/mol
LogP2.06
Rot. Bonds7

About [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol

[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (PubChem CID 72904268) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
PubChem CID72904268
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
SMILESCOc1c(C)cc(C)cc1CN1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1
InChIInChI=1S/C22H36N2O3/c1-16-8-17(2)22(27-3)19(9-16)10-24-12-20(21(13-24)15-26)11-23-6-4-18(14-25)5-7-23/h8-9,18,20-21,25-26H,4-7,10-15H2,1-3H3/t20-,21-/m1/s1
InChIKeyYVGSCFPMDJUOSC-NHCUHLMSSA-N
XLogP2.06
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[(3R,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72878019
1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 5235973
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
[1-[[(3S,4S)-4-(hydroxymethyl)-1-[(3-methylsulfanylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 133125853
1-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]piperidin-4-ol
CID 82486099
N'-[[(3S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]oxamide
CID 95192416
(2S)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]azetidine-2-carboxylic acid
CID 99937830
[1-[[1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 156606235
[1-[[(3R,4R)-1-(4-cyclobutyl-6-methylpyrimidin-2-yl)-4-(hydroxymethyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol
CID 72925052
(3R,4R)-1-[(3,5-dichloro-2-methoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155493220
[(3R,4R)-4-[(dimethylamino)methyl]-1-[(4-methoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 70737753
1-[[2-(cyclopropylmethoxy)-3,5-dimethylphenyl]methyl]piperazine
CID 117438814

Frequently Asked Questions

What is the IUPAC name of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol (CID 72904268) is [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is COc1c(C)cc(C)cc1CN1C[C@@H](CN2CCC(CO)CC2)[C@@H](CO)C1.
What is the InChIKey of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
The InChIKey is YVGSCFPMDJUOSC-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-16-8-17(2)22(27-3)19(9-16)10-24-12-20(21(13-24)15-26)11-23-6-4-18(14-25)5-7-23/h8-9,18,20-21,25-26H,4-7,10-15H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol?
[1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 376.54 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(3R,4R)-4-(hydroxymethyl)-1-[(2-methoxy-3,5-dimethylphenyl)methyl]pyrrolidin-3-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 72904268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).