1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

C24H38N4O4 — CID 42452870

IUPAC1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C24H38N4O4/c1-18-13-19(2)28(25-18)12-11-26(3)15-20-5-6-23(24(14-20)31-4)32-17-22(30)16-27-9-7-21(29)8-10-27/h5-6,13-14,21-22,29-30H,7-12,15-17H2,1-4H3/t22-/m0/s1
InChIKeyGWKVVWBRDFNIDQ-QFIPXVFZSA-N
MW446.59 g/mol
LogP1.84
Rot. Bonds11

About 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol

1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 42452870) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
PubChem CID42452870
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
SMILESCOc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1
InChIInChI=1S/C24H38N4O4/c1-18-13-19(2)28(25-18)12-11-26(3)15-20-5-6-23(24(14-20)31-4)32-17-22(30)16-27-9-7-21(29)8-10-27/h5-6,13-14,21-22,29-30H,7-12,15-17H2,1-4H3/t22-/m0/s1
InChIKeyGWKVVWBRDFNIDQ-QFIPXVFZSA-N
XLogP1.84
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[3-[4-[[3-(3,5-dimethylpyrazol-1-yl)propylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 45203135
1-[3-[4-[[cyclopropyl(ethyl)amino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 72914453
(2R)-1-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 29149857
1-[(2S)-3-[4-[[2-(4,6-dimethylpyrimidin-2-yl)ethylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 30851907
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-[[4-[3-(azepan-1-yl)-2-hydroxypropoxy]-3-methoxyphenyl]methyl]piperidin-4-ol
CID 72870007
1-[(2S)-3-[4-(azepan-1-ylmethyl)-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 97276509
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-[5-[[2-(3,5-dimethylpyrazol-1-yl)ethylamino]methyl]-2-methoxyphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 45200245
1-[(2S)-2-hydroxy-3-[2-methoxy-4-(morpholin-4-ylmethyl)phenoxy]propyl]piperidin-4-ol
CID 97277352

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The IUPAC name of 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol (CID 42452870) is 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol.
What is the SMILES notation for 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The canonical SMILES for 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is COc1cc(CN(C)CCn2nc(C)cc2C)ccc1OC[C@@H](O)CN1CCC(O)CC1.
What is the InChIKey of 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
The InChIKey is GWKVVWBRDFNIDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H38N4O4/c1-18-13-19(2)28(25-18)12-11-26(3)15-20-5-6-23(24(14-20)31-4)32-17-22(30)16-27-9-7-21(29)8-10-27/h5-6,13-14,21-22,29-30H,7-12,15-17H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol?
1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 446.59 g/mol, XLogP of 1.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[4-[[2-(3,5-dimethylpyrazol-1-yl)ethyl-methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 42452870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).