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

C19H26N4O4 — CID 171915154

IUPAC(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one
SMILESCOc1ccc([C@H]2NC(=O)CO[C@@H]2c2n[nH]c(CCC(C)C)n2)cc1OC
InChIInChI=1S/C19H26N4O4/c1-11(2)5-8-15-20-19(23-22-15)18-17(21-16(24)10-27-18)12-6-7-13(25-3)14(9-12)26-4/h6-7,9,11,17-18H,5,8,10H2,1-4H3,(H,21,24)(H,20,22,23)/t17-,18+/m1/s1
InChIKeyMFNVYMJEFJRYKM-MSOLQXFVSA-N
MW374.44 g/mol
LogP2.34
Rot. Bonds7

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

(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one (PubChem CID 171915154) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one.

Molecular Properties

Compound Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one
PubChem CID171915154
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Name(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one
SMILESCOc1ccc([C@H]2NC(=O)CO[C@@H]2c2n[nH]c(CCC(C)C)n2)cc1OC
InChIInChI=1S/C19H26N4O4/c1-11(2)5-8-15-20-19(23-22-15)18-17(21-16(24)10-27-18)12-6-7-13(25-3)14(9-12)26-4/h6-7,9,11,17-18H,5,8,10H2,1-4H3,(H,21,24)(H,20,22,23)/t17-,18+/m1/s1
InChIKeyMFNVYMJEFJRYKM-MSOLQXFVSA-N
XLogP2.34
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[5-ethyl-2-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]morpholin-3-one
CID 157015685
(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
(2S,3R)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-5-oxomorpholine-2-carboxamide
CID 134711907
(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)-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 157016978
(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)-5-oxo-N-(1,3-thiazol-2-ylmethyl)morpholine-2-carboxamide
CID 157015784
(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-methyl-5-oxo-N-piperidin-4-ylmorpholine-2-carboxamide
CID 134700108
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[2-(4-methyltriazol-1-yl)ethyl]-5-oxomorpholine-2-carboxamide
CID 157019253

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one?
The IUPAC name of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one (CID 171915154) is (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one.
What is the SMILES notation for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one?
The canonical SMILES for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one is COc1ccc([C@H]2NC(=O)CO[C@@H]2c2n[nH]c(CCC(C)C)n2)cc1OC.
What is the InChIKey of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one?
The InChIKey is MFNVYMJEFJRYKM-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-11(2)5-8-15-20-19(23-22-15)18-17(21-16(24)10-27-18)12-6-7-13(25-3)14(9-12)26-4/h6-7,9,11,17-18H,5,8,10H2,1-4H3,(H,21,24)(H,20,22,23)/t17-,18+/m1/s1.
What are the key properties of (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one?
(5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one has a molecular weight of 374.44 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(3,4-dimethoxyphenyl)-6-[5-(3-methylbutyl)-1H-1,2,4-triazol-3-yl]morpholin-3-one is sourced from PubChem (CID 171915154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).