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

C23H23N3O4 — CID 155503406

IUPAC[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C23H23N3O4/c1-2-26-12-18(11-24-26)23(27)25-13-21(16-6-4-3-5-7-16)30-22(14-25)17-8-9-19-20(10-17)29-15-28-19/h3-12,21-22H,2,13-15H2,1H3/t21-,22+/m0/s1
InChIKeyPIQBKVNOHJVDDA-FCHUYYIVSA-N
MW405.45 g/mol
LogP3.59
Rot. Bonds4

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

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone (PubChem CID 155503406) 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-ethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
PubChem CID155503406
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-ethylpyrazol-4-yl)methanone
SMILESCCn1cc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cn1
InChIInChI=1S/C23H23N3O4/c1-2-26-12-18(11-24-26)23(27)25-13-21(16-6-4-3-5-7-16)30-22(14-25)17-8-9-19-20(10-17)29-15-28-19/h3-12,21-22H,2,13-15H2,1H3/t21-,22+/m0/s1
InChIKeyPIQBKVNOHJVDDA-FCHUYYIVSA-N
XLogP3.59
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.59
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]-(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
[3-(1,3-benzodioxol-5-yl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 74810636
[(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,3S,6S)-3-(1,3-benzodioxol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-ethylpyrazol-4-yl)methanone
CID 133132797
[2-(3,4-dichlorophenyl)morpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 56755726
(2S,6R)-2-(1,3-benzodioxol-5-yl)-4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenylmorpholine;formic acid
CID 155972303
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-ethylpyrazol-4-yl)methanone
CID 118739929
1-[(2R)-4-(1-ethylpyrazole-4-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 124987763
(1-ethylpyrazol-4-yl)-[(3S,4S)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]methanone
CID 56714390
1,3-benzodioxol-5-yl-[2-(4-fluorophenyl)-6-methylmorpholin-4-yl]methanone
CID 110369219

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone?
The IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone (CID 155503406) is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone?
The canonical SMILES for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone is CCn1cc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cn1.
What is the InChIKey of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone?
The InChIKey is PIQBKVNOHJVDDA-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-2-26-12-18(11-24-26)23(27)25-13-21(16-6-4-3-5-7-16)30-22(14-25)17-8-9-19-20(10-17)29-15-28-19/h3-12,21-22H,2,13-15H2,1H3/t21-,22+/m0/s1.
What are the key properties of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone?
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone has a molecular weight of 405.45 g/mol, XLogP of 3.59, 4 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-ethylpyrazol-4-yl)methanone is sourced from PubChem (CID 155503406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).