[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone

C23H23N3O4 — CID 155501846

IUPAC[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H23N3O4/c1-15-18(11-25(2)24-15)23(27)26-12-21(16-6-4-3-5-7-16)30-22(13-26)17-8-9-19-20(10-17)29-14-28-19/h3-11,21-22H,12-14H2,1-2H3/t21-,22+/m0/s1
InChIKeyMWMPVXRRTXFPMJ-FCHUYYIVSA-N
MW405.45 g/mol
LogP3.41
Rot. Bonds3

About [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone (PubChem CID 155501846) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
PubChem CID155501846
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
SMILESCc1nn(C)cc1C(=O)N1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H23N3O4/c1-15-18(11-25(2)24-15)23(27)26-12-21(16-6-4-3-5-7-16)30-22(13-26)17-8-9-19-20(10-17)29-14-28-19/h3-11,21-22H,12-14H2,1-2H3/t21-,22+/m0/s1
InChIKeyMWMPVXRRTXFPMJ-FCHUYYIVSA-N
XLogP3.41
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 155508809
[(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]-(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
(1,3-dimethylpyrazol-4-yl)-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 125001754
1-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethylazetidine-3-carboxamide
CID 73440376
2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
CID 155971696
(1,3-dimethylpyrazol-4-yl)-[(2S)-2-(4,6-dimethylpyrimidin-2-yl)morpholin-4-yl]methanone
CID 124990802
(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
CID 155972303
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219
(1,3-dimethylpyrazol-4-yl)-[(2R)-2-[5-(2-phenoxyethyl)-1H-pyrazol-3-yl]morpholin-4-yl]methanone
CID 124960266
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
CID 155915214

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone (CID 155501846) is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone is Cc1nn(C)cc1C(=O)N1C[C@@H](c2ccccc2)O[C@@H](c2ccc3c(c2)OCO3)C1.
What is the InChIKey of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
The InChIKey is MWMPVXRRTXFPMJ-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-15-18(11-25(2)24-15)23(27)26-12-21(16-6-4-3-5-7-16)30-22(13-26)17-8-9-19-20(10-17)29-14-28-19/h3-11,21-22H,12-14H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone?
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone has a molecular weight of 405.45 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 155501846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).