[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone

C22H25N5O5 — CID 134703457

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2ccc(-c3nnn(C)n3)cc2)cc1OC
InChIInChI=1S/C22H25N5O5/c1-26-24-21(23-25-26)14-4-6-15(7-5-14)22(29)27-10-11-32-19(13-28)20(27)16-8-9-17(30-2)18(12-16)31-3/h4-9,12,19-20,28H,10-11,13H2,1-3H3/t19-,20-/m1/s1
InChIKeyOUVMPVQAQYQYPE-WOJBJXKFSA-N
MW439.47 g/mol
LogP1.47
Rot. Bonds6

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone (PubChem CID 134703457) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
PubChem CID134703457
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2ccc(-c3nnn(C)n3)cc2)cc1OC
InChIInChI=1S/C22H25N5O5/c1-26-24-21(23-25-26)14-4-6-15(7-5-14)22(29)27-10-11-32-19(13-28)20(27)16-8-9-17(30-2)18(12-16)31-3/h4-9,12,19-20,28H,10-11,13H2,1-3H3/t19-,20-/m1/s1
InChIKeyOUVMPVQAQYQYPE-WOJBJXKFSA-N
XLogP1.47
TPSA111.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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]-(5,6-dimethyl-3-pyridinyl)methanone
CID 134706949
[(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]-(1-methylindazol-3-yl)methanone
CID 134700925
cyclopentyl-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]methanone
CID 134712153
[(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-[(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
(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
1-[2-[(2R,3S)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-oxoethyl]pyrimidin-2-one
CID 155915858

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone (CID 134703457) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2ccc(-c3nnn(C)n3)cc2)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
The InChIKey is OUVMPVQAQYQYPE-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-26-24-21(23-25-26)14-4-6-15(7-5-14)22(29)27-10-11-32-19(13-28)20(27)16-8-9-17(30-2)18(12-16)31-3/h4-9,12,19-20,28H,10-11,13H2,1-3H3/t19-,20-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone has a molecular weight of 439.47 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[4-(2-methyltetrazol-5-yl)phenyl]methanone is sourced from PubChem (CID 134703457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).