(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

C21H32N4O3 — CID 97277361

IUPAC(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CN(C)Cc2cn[nH]c2C)ccc1OC[C@H](O)CN1CCCC1
InChIInChI=1S/C21H32N4O3/c1-16-18(11-22-23-16)13-24(2)12-17-6-7-20(21(10-17)27-3)28-15-19(26)14-25-8-4-5-9-25/h6-7,10-11,19,26H,4-5,8-9,12-15H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyJOCSGUINKUENMU-LJQANCHMSA-N
MW388.51 g/mol
LogP2.19
Rot. Bonds10

About (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol

(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 97277361) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID97277361
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCOc1cc(CN(C)Cc2cn[nH]c2C)ccc1OC[C@H](O)CN1CCCC1
InChIInChI=1S/C21H32N4O3/c1-16-18(11-22-23-16)13-24(2)12-17-6-7-20(21(10-17)27-3)28-15-19(26)14-25-8-4-5-9-25/h6-7,10-11,19,26H,4-5,8-9,12-15H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyJOCSGUINKUENMU-LJQANCHMSA-N
XLogP2.19
TPSA73.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(azocan-1-yl)-3-[4-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 45239833
1-(azepan-1-yl)-3-[4-[[2-hydroxyethyl(methyl)amino]methyl]-2-methoxyphenoxy]propan-2-ol
CID 72915580
1-[2-methoxy-5-[[methyl-[(5-methyl-1H-pyrazol-3-yl)methyl]amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 45243146
(2S)-1-(azocan-1-yl)-3-[2-methoxy-5-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 42240720
1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(3-methyl-4-pyridinyl)methyl]amino]methyl]phenoxy]propan-2-ol
CID 45252103
(2R)-1-[2-methoxy-4-[[methyl-[(5-methylfuran-2-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 25378764
(2R)-1-(azepan-1-yl)-3-[2-methoxy-4-[[methyl(prop-2-enyl)amino]methyl]phenoxy]propan-2-ol
CID 97273699
1-(azocan-1-yl)-3-[2-methoxy-4-[[methyl(pyrimidin-4-ylmethyl)amino]methyl]phenoxy]propan-2-ol
CID 45204586
1-(azepan-1-yl)-3-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenoxy]propan-2-ol
CID 45179895
1-(azepan-1-yl)-3-[3-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]phenoxy]propan-2-ol
CID 45204138
(2S)-1-[2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 25456877
(2R)-1-[4-[[2-(diethylamino)ethyl-methylamino]methyl]-2-methoxyphenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
CID 30728861

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol (CID 97277361) is (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is COc1cc(CN(C)Cc2cn[nH]c2C)ccc1OC[C@H](O)CN1CCCC1.
What is the InChIKey of (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is JOCSGUINKUENMU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-16-18(11-22-23-16)13-24(2)12-17-6-7-20(21(10-17)27-3)28-15-19(26)14-25-8-4-5-9-25/h6-7,10-11,19,26H,4-5,8-9,12-15H2,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol?
(2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 388.51 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-methoxy-4-[[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]methyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 97277361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).