[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone

C22H25N3O5 — CID 134700925

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2nn(C)c3ccccc23)cc1OC
InChIInChI=1S/C22H25N3O5/c1-24-16-7-5-4-6-15(16)20(23-24)22(27)25-10-11-30-19(13-26)21(25)14-8-9-17(28-2)18(12-14)29-3/h4-9,12,19,21,26H,10-11,13H2,1-3H3/t19-,21-/m1/s1
InChIKeyZRSCKERVPCXHJF-TZIWHRDSSA-N
MW411.46 g/mol
LogP2.17
Rot. Bonds5

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 134700925) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
PubChem CID134700925
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2nn(C)c3ccccc23)cc1OC
InChIInChI=1S/C22H25N3O5/c1-24-16-7-5-4-6-15(16)20(23-24)22(27)25-10-11-30-19(13-26)21(25)14-8-9-17(28-2)18(12-14)29-3/h4-9,12,19,21,26H,10-11,13H2,1-3H3/t19-,21-/m1/s1
InChIKeyZRSCKERVPCXHJF-TZIWHRDSSA-N
XLogP2.17
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone (CID 134700925) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2nn(C)c3ccccc23)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is ZRSCKERVPCXHJF-TZIWHRDSSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-24-16-7-5-4-6-15(16)20(23-24)22(27)25-10-11-30-19(13-26)21(25)14-8-9-17(28-2)18(12-14)29-3/h4-9,12,19,21,26H,10-11,13H2,1-3H3/t19-,21-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 411.46 g/mol, XLogP of 2.17, 5 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)-2-(hydroxymethyl)morpholin-4-yl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 134700925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).