[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

C20H23N3O4 — CID 172665753

IUPAC[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H23N3O4/c24-17-9-15-12-22(11-14(15)8-16(17)23-5-1-4-21-23)20(25)13-2-3-18-19(10-13)27-7-6-26-18/h1-5,10,14-17,24H,6-9,11-12H2/t14-,15+,16-,17-/m1/s1
InChIKeyCCRGQQZYLFFUSY-YYIAUSFCSA-N
MW369.42 g/mol
LogP1.74
Rot. Bonds2

About [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone

[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (PubChem CID 172665753) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
PubChem CID172665753
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
SMILESO=C(c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C20H23N3O4/c24-17-9-15-12-22(11-14(15)8-16(17)23-5-1-4-21-23)20(25)13-2-3-18-19(10-13)27-7-6-26-18/h1-5,10,14-17,24H,6-9,11-12H2/t14-,15+,16-,17-/m1/s1
InChIKeyCCRGQQZYLFFUSY-YYIAUSFCSA-N
XLogP1.74
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone with MolForge

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Related Compounds

[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 172658834
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95272362
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-chloro-2-fluorophenyl)methanone
CID 172656309
[(3aR,5R,6R,7aS)-5-hydroxy-6-imidazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3,4-dihydro-2H-chromen-6-yl)methanone
CID 172671826
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79410251
1,3-benzodioxol-5-yl-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]methanone
CID 95158283
(3aS,5S,6S,7aR)-N-(4-fluorophenyl)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 154813054
1,3-benzodioxol-5-yl-(3-hydroxyazetidin-1-yl)methanone
CID 63107498
(3-amino-5-methylpiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 79993755
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(4-methyl-2-pyridin-3-ylpyrimidin-5-yl)methanone
CID 172664673
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-[2-(4-fluorophenyl)-5-methyl-1H-imidazol-4-yl]methanone
CID 172657606
3-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 172663515

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The IUPAC name of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone (CID 172665753) is [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone.
What is the SMILES notation for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The canonical SMILES for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is O=C(c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](n3cccn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
The InChIKey is CCRGQQZYLFFUSY-YYIAUSFCSA-N. The full InChI is InChI=1S/C20H23N3O4/c24-17-9-15-12-22(11-14(15)8-16(17)23-5-1-4-21-23)20(25)13-2-3-18-19(10-13)27-7-6-26-18/h1-5,10,14-17,24H,6-9,11-12H2/t14-,15+,16-,17-/m1/s1.
What are the key properties of [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone?
[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone has a molecular weight of 369.42 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone is sourced from PubChem (CID 172665753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).