[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol

C21H25N3O5 — CID 134704678

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccc(-c3ccn[nH]3)o2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-26-18-5-3-14(11-19(18)27-2)21-20(13-25)28-10-9-24(21)12-15-4-6-17(29-15)16-7-8-22-23-16/h3-8,11,20-21,25H,9-10,12-13H2,1-2H3,(H,22,23)/t20-,21-/m1/s1
InChIKeyARZOONYCTVRPRO-NHCUHLMSSA-N
MW399.45 g/mol
LogP2.62
Rot. Bonds7

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol

[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol (PubChem CID 134704678) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol
PubChem CID134704678
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccc(-c3ccn[nH]3)o2)cc1OC
InChIInChI=1S/C21H25N3O5/c1-26-18-5-3-14(11-19(18)27-2)21-20(13-25)28-10-9-24(21)12-15-4-6-17(29-15)16-7-8-22-23-16/h3-8,11,20-21,25H,9-10,12-13H2,1-2H3,(H,22,23)/t20-,21-/m1/s1
InChIKeyARZOONYCTVRPRO-NHCUHLMSSA-N
XLogP2.62
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol (CID 134704678) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol is COc1ccc([C@@H]2[C@@H](CO)OCCN2Cc2ccc(-c3ccn[nH]3)o2)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol?
The InChIKey is ARZOONYCTVRPRO-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-26-18-5-3-14(11-19(18)27-2)21-20(13-25)28-10-9-24(21)12-15-4-6-17(29-15)16-7-8-22-23-16/h3-8,11,20-21,25H,9-10,12-13H2,1-2H3,(H,22,23)/t20-,21-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol has a molecular weight of 399.45 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-4-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]morpholin-2-yl]methanol is sourced from PubChem (CID 134704678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).