(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide

C20H26N4O5 — CID 134713744

IUPAC(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide
SMILESCCn1ccnc1CN(C)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N4O5/c1-5-24-9-8-21-16(24)11-23(2)20(26)19-18(22-17(25)12-29-19)13-6-7-14(27-3)15(10-13)28-4/h6-10,18-19H,5,11-12H2,1-4H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyQJFYCJLUUMXUCO-MOPGFXCFSA-N
MW402.45 g/mol
LogP1.13
Rot. Bonds7

About (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide

(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide (PubChem CID 134713744) has the molecular formula C20H26N4O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide
PubChem CID134713744
Molecular FormulaC20H26N4O5
Molecular Weight402.45 g/mol
Exact Mass402.19
IUPAC Name(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide
SMILESCCn1ccnc1CN(C)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C20H26N4O5/c1-5-24-9-8-21-16(24)11-23(2)20(26)19-18(22-17(25)12-29-19)13-6-7-14(27-3)15(10-13)28-4/h6-10,18-19H,5,11-12H2,1-4H3,(H,22,25)/t18-,19+/m1/s1
InChIKeyQJFYCJLUUMXUCO-MOPGFXCFSA-N
XLogP1.13
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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-methyl-5-oxo-N-piperidin-4-ylmorpholine-2-carboxamide
CID 134700108
(2S,3R)-N-cyclopropyl-3-(3,4-dimethoxyphenyl)-5-oxomorpholine-2-carboxamide
CID 134711907
(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-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxomorpholine-2-carboxamide
CID 157016978
(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-[(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
N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-5-oxo-3-phenylmorpholine-2-carboxamide
CID 171359208
(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)-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-(2-propyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)morpholin-3-one;formic acid
CID 163340520

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide?
The IUPAC name of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide (CID 134713744) is (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide.
What is the SMILES notation for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide?
The canonical SMILES for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide is CCn1ccnc1CN(C)C(=O)[C@H]1OCC(=O)N[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide?
The InChIKey is QJFYCJLUUMXUCO-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N4O5/c1-5-24-9-8-21-16(24)11-23(2)20(26)19-18(22-17(25)12-29-19)13-6-7-14(27-3)15(10-13)28-4/h6-10,18-19H,5,11-12H2,1-4H3,(H,22,25)/t18-,19+/m1/s1.
What are the key properties of (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide?
(2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(3,4-dimethoxyphenyl)-N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-5-oxomorpholine-2-carboxamide is sourced from PubChem (CID 134713744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).