1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

C22H36N2O4 — CID 97281091

IUPAC1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CN2CCCC2(C)C)ccc1OC[C@H](O)CN1CCC(O)CC1
InChIInChI=1S/C22H36N2O4/c1-22(2)9-4-10-24(22)14-17-5-6-20(21(13-17)27-3)28-16-19(26)15-23-11-7-18(25)8-12-23/h5-6,13,18-19,25-26H,4,7-12,14-16H2,1-3H3/t19-/m1/s1
InChIKeyRSCMYVZQMABVMQ-LJQANCHMSA-N
MW392.54 g/mol
LogP2.27
Rot. Bonds8

About 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 97281091) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID97281091
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Name1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CN2CCCC2(C)C)ccc1OC[C@H](O)CN1CCC(O)CC1
InChIInChI=1S/C22H36N2O4/c1-22(2)9-4-10-24(22)14-17-5-6-20(21(13-17)27-3)28-16-19(26)15-23-11-7-18(25)8-12-23/h5-6,13,18-19,25-26H,4,7-12,14-16H2,1-3H3/t19-/m1/s1
InChIKeyRSCMYVZQMABVMQ-LJQANCHMSA-N
XLogP2.27
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]propan-2-ol
CID 97280602
1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72939166
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2R)-3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97273948
1-[3-[4-[(4-fluoropiperidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72869940
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352
(2S)-1-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 97269328
1-[4-(4-azaspiro[2.5]octan-4-ylmethyl)-2-methoxyphenoxy]-3-morpholin-4-ylpropan-2-ol
CID 72933855
1-[3-[4-[[cyclopropyl(ethyl)amino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72914453
1-(4,4-difluoropiperidin-1-yl)-3-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]propan-2-ol
CID 175641337
1-[2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 72920608

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 97281091) is 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is COc1cc(CN2CCCC2(C)C)ccc1OC[C@H](O)CN1CCC(O)CC1.
What is the InChIKey of 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is RSCMYVZQMABVMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H36N2O4/c1-22(2)9-4-10-24(22)14-17-5-6-20(21(13-17)27-3)28-16-19(26)15-23-11-7-18(25)8-12-23/h5-6,13,18-19,25-26H,4,7-12,14-16H2,1-3H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 392.54 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-[4-[(2,2-dimethylpyrrolidin-1-yl)methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 97281091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).