2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid

C24H28N2O7 — CID 155971696

IUPAC2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
SMILESO=C(CN1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1)N1CCOCC1.O=CO
InChIInChI=1S/C23H26N2O5.CH2O2/c26-23(25-8-10-27-11-9-25)15-24-13-21(17-4-2-1-3-5-17)30-22(14-24)18-6-7-19-20(12-18)29-16-28-19;2-1-3/h1-7,12,21-22H,8-11,13-16H2;1H,(H,2,3)/t21-,22+;/m0./s1
InChIKeySLXMDZWUYUBIIQ-UMIAIAFLSA-N
MW456.50 g/mol
LogP2.09
Rot. Bonds4

About 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid

2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid (PubChem CID 155971696) has the molecular formula C24H28N2O7 and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid.

Molecular Properties

Compound Name2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
PubChem CID155971696
Molecular FormulaC24H28N2O7
Molecular Weight456.50 g/mol
Exact Mass456.19
IUPAC Name2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
SMILESO=C(CN1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1)N1CCOCC1.O=CO
InChIInChI=1S/C23H26N2O5.CH2O2/c26-23(25-8-10-27-11-9-25)15-24-13-21(17-4-2-1-3-5-17)30-22(14-24)18-6-7-19-20(12-18)29-16-28-19;2-1-3/h1-7,12,21-22H,8-11,13-16H2;1H,(H,2,3)/t21-,22+;/m0./s1
InChIKeySLXMDZWUYUBIIQ-UMIAIAFLSA-N
XLogP2.09
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
CID 155972303
[(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
1-[(3S)-3-(1,3-benzodioxol-5-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 93228959
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
CID 155915214
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-morpholin-4-ylethanone
CID 2315916
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 155503406
3-[(2R)-2-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 95300893
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 155494834
3-(1,3-benzodioxol-5-yl)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 45197792
(3S,4R,5S)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-4-carboxylic acid
CID 22872191
2-[(2R,4R)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-1-morpholin-4-ylethanone
CID 154565324

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid?
The IUPAC name of 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid (CID 155971696) is 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid.
What is the SMILES notation for 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid?
The canonical SMILES for 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid is O=C(CN1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1)N1CCOCC1.O=CO.
What is the InChIKey of 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid?
The InChIKey is SLXMDZWUYUBIIQ-UMIAIAFLSA-N. The full InChI is InChI=1S/C23H26N2O5.CH2O2/c26-23(25-8-10-27-11-9-25)15-24-13-21(17-4-2-1-3-5-17)30-22(14-24)18-6-7-19-20(12-18)29-16-28-19;2-1-3/h1-7,12,21-22H,8-11,13-16H2;1H,(H,2,3)/t21-,22+;/m0./s1.
What are the key properties of 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid?
2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid has a molecular weight of 456.50 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid is sourced from PubChem (CID 155971696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).