[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone

C21H26N2O5 — CID 134706949

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cnc(C)c(C)c2)cc1OC
InChIInChI=1S/C21H26N2O5/c1-13-9-16(11-22-14(13)2)21(25)23-7-8-28-19(12-24)20(23)15-5-6-17(26-3)18(10-15)27-4/h5-6,9-11,19-20,24H,7-8,12H2,1-4H3/t19-,20-/m1/s1
InChIKeyRCZBBHLGGOOCFV-WOJBJXKFSA-N
MW386.45 g/mol
LogP2.29
Rot. Bonds5

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone (PubChem CID 134706949) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
PubChem CID134706949
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cnc(C)c(C)c2)cc1OC
InChIInChI=1S/C21H26N2O5/c1-13-9-16(11-22-14(13)2)21(25)23-7-8-28-19(12-24)20(23)15-5-6-17(26-3)18(10-15)27-4/h5-6,9-11,19-20,24H,7-8,12H2,1-4H3/t19-,20-/m1/s1
InChIKeyRCZBBHLGGOOCFV-WOJBJXKFSA-N
XLogP2.29
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-methoxyphenyl)methanone
CID 134706013
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
CID 134703457
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
5-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-4H-1,2,4-triazol-3-one
CID 157020442
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(2-fluoro-4-methoxyphenyl)methanone
CID 134708816
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1,5-dimethylindol-2-yl)methanone
CID 134712019
1-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-3-pyrazin-2-ylpropan-1-one
CID 155493256
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-propan-2-ylsulfanylethanone
CID 134711707
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-phenylethanone
CID 134697404
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
CID 134700925
(2-amino-6-propan-2-ylpyrimidin-4-yl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134713064
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-pyrazol-1-ylethanone
CID 134711992

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone (CID 134706949) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cnc(C)c(C)c2)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone?
The InChIKey is RCZBBHLGGOOCFV-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-9-16(11-22-14(13)2)21(25)23-7-8-28-19(12-24)20(23)15-5-6-17(26-3)18(10-15)27-4/h5-6,9-11,19-20,24H,7-8,12H2,1-4H3/t19-,20-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone has a molecular weight of 386.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(5,6-dimethyl-3-pyridinyl)methanone is sourced from PubChem (CID 134706949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).