(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid

C23H26N4O5 — CID 155972303

IUPAC(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
SMILESCCn1ncnc1CN1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1.O=CO
InChIInChI=1S/C22H24N4O3.CH2O2/c1-2-26-22(23-14-24-26)13-25-11-20(16-6-4-3-5-7-16)29-21(12-25)17-8-9-18-19(10-17)28-15-27-18;2-1-3/h3-10,14,20-21H,2,11-13,15H2,1H3;1H,(H,2,3)/t20-,21+;/m0./s1
InChIKeyGJODARABTITCLA-JUDYQFGCSA-N
MW438.48 g/mol
LogP3.04
Rot. Bonds5

About (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid

(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid (PubChem CID 155972303) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid.

Molecular Properties

Compound Name(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
PubChem CID155972303
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
SMILESCCn1ncnc1CN1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1.O=CO
InChIInChI=1S/C22H24N4O3.CH2O2/c1-2-26-22(23-14-24-26)13-25-11-20(16-6-4-3-5-7-16)29-21(12-25)17-8-9-18-19(10-17)28-15-27-18;2-1-3/h3-10,14,20-21H,2,11-13,15H2,1H3;1H,(H,2,3)/t20-,21+;/m0./s1
InChIKeyGJODARABTITCLA-JUDYQFGCSA-N
XLogP3.04
TPSA98.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
CID 155971696
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
CID 155915214
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 155503406
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155501846
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 155508809
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid
CID 154921019
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 155494834
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155915678
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine
CID 155914836
(2S,6R)-2-tert-butyl-4-[(2-methylpyrazol-3-yl)methyl]-6-phenylmorpholine;formic acid
CID 155971770
(3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70728289
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
The IUPAC name of (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid (CID 155972303) is (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid.
What is the SMILES notation for (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
The canonical SMILES for (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid is CCn1ncnc1CN1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1.O=CO.
What is the InChIKey of (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
The InChIKey is GJODARABTITCLA-JUDYQFGCSA-N. The full InChI is InChI=1S/C22H24N4O3.CH2O2/c1-2-26-22(23-14-24-26)13-25-11-20(16-6-4-3-5-7-16)29-21(12-25)17-8-9-18-19(10-17)28-15-27-18;2-1-3/h3-10,14,20-21H,2,11-13,15H2,1H3;1H,(H,2,3)/t20-,21+;/m0./s1.
What are the key properties of (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid?
(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid has a molecular weight of 438.48 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid is sourced from PubChem (CID 155972303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).