(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one

C18H24N4O5 — CID 163306956

IUPAC(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(CCO)n1
InChIInChI=1S/C18H24N4O5/c1-4-14-19-18(22(21-14)7-8-23)17-16(20-15(24)10-27-17)11-5-6-12(25-2)13(9-11)26-3/h5-6,9,16-17,23H,4,7-8,10H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyYMBXEKBARWXGAV-SJORKVTESA-N
MW376.41 g/mol
LogP0.78
Rot. Bonds7

About (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one

(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one (PubChem CID 163306956) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
PubChem CID163306956
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(CCO)n1
InChIInChI=1S/C18H24N4O5/c1-4-14-19-18(22(21-14)7-8-23)17-16(20-15(24)10-27-17)11-5-6-12(25-2)13(9-11)26-3/h5-6,9,16-17,23H,4,7-8,10H2,1-3H3,(H,20,24)/t16-,17+/m1/s1
InChIKeyYMBXEKBARWXGAV-SJORKVTESA-N
XLogP0.78
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one?
The IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one (CID 163306956) is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one.
What is the SMILES notation for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one?
The canonical SMILES for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one is CCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(CCO)n1.
What is the InChIKey of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one?
The InChIKey is YMBXEKBARWXGAV-SJORKVTESA-N. The full InChI is InChI=1S/C18H24N4O5/c1-4-14-19-18(22(21-14)7-8-23)17-16(20-15(24)10-27-17)11-5-6-12(25-2)13(9-11)26-3/h5-6,9,16-17,23H,4,7-8,10H2,1-3H3,(H,20,24)/t16-,17+/m1/s1.
What are the key properties of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one?
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one has a molecular weight of 376.41 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one is sourced from PubChem (CID 163306956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).