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

C22H25N5O4 — CID 157015685

IUPAC(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(-c2cccc(C)n2)n1
InChIInChI=1S/C22H25N5O4/c1-5-17-24-22(27(26-17)18-8-6-7-13(2)23-18)21-20(25-19(28)12-31-21)14-9-10-15(29-3)16(11-14)30-4/h6-11,20-21H,5,12H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyHMOKJLOVUZJYSS-RTWAWAEBSA-N
MW423.47 g/mol
LogP2.48
Rot. Bonds6

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

(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one (PubChem CID 157015685) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one
PubChem CID157015685
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one
SMILESCCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(-c2cccc(C)n2)n1
InChIInChI=1S/C22H25N5O4/c1-5-17-24-22(27(26-17)18-8-6-7-13(2)23-18)21-20(25-19(28)12-31-21)14-9-10-15(29-3)16(11-14)30-4/h6-11,20-21H,5,12H2,1-4H3,(H,25,28)/t20-,21+/m1/s1
InChIKeyHMOKJLOVUZJYSS-RTWAWAEBSA-N
XLogP2.48
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(5R,6S)-6-(2-tert-butyl-5-ethyl-1,2,4-triazol-3-yl)-5-(3,4-dimethoxyphenyl)morpholin-3-one
CID 157013926
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 163306956
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid
CID 163340520
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one
CID 171915154
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-ethyl-5-oxo-N-(pyridin-4-ylmethyl)morpholine-2-carboxamide
CID 156584705
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157019253
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide
CID 134713744
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 157016978
(2S,3R)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-5-oxomorpholine-2-carboxamide
CID 134711907
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 157011786
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 134699254
(2S,3R)-3-(3,4-dimethoxyphenyl)-5-oxo-N-(1,3-thiazol-2-ylmethyl)morpholine-2-carboxamide
CID 157015784

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one?
The IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one (CID 157015685) is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-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-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one?
The canonical SMILES for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one is CCc1nc([C@H]2OCC(=O)N[C@@H]2c2ccc(OC)c(OC)c2)n(-c2cccc(C)n2)n1.
What is the InChIKey of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one?
The InChIKey is HMOKJLOVUZJYSS-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-5-17-24-22(27(26-17)18-8-6-7-13(2)23-18)21-20(25-19(28)12-31-21)14-9-10-15(29-3)16(11-14)30-4/h6-11,20-21H,5,12H2,1-4H3,(H,25,28)/t20-,21+/m1/s1.
What are the key properties of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one?
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one has a molecular weight of 423.47 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 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-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one is sourced from PubChem (CID 157015685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).