(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C20H25N3O4 — CID 172668915

IUPAC(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCc3cn[nH]c3)C[C@H]2C[C@H]1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O4/c24-17-5-14-10-23(4-3-13-8-21-22-9-13)11-15(14)6-19(17)27-16-1-2-18-20(7-16)26-12-25-18/h1-2,7-9,14-15,17,19,24H,3-6,10-12H2,(H,21,22)/t14-,15+,17+,19+/m0/s1
InChIKeyULNDHHGPWPVYBD-BUIAKZPTSA-N
MW371.44 g/mol
LogP1.83
Rot. Bonds5

About (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172668915) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172668915
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CCc3cn[nH]c3)C[C@H]2C[C@H]1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C20H25N3O4/c24-17-5-14-10-23(4-3-13-8-21-22-9-13)11-15(14)6-19(17)27-16-1-2-18-20(7-16)26-12-25-18/h1-2,7-9,14-15,17,19,24H,3-6,10-12H2,(H,21,22)/t14-,15+,17+,19+/m0/s1
InChIKeyULNDHHGPWPVYBD-BUIAKZPTSA-N
XLogP1.83
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,5R,6R,7aS)-2-(1,3-benzodioxol-4-ylmethyl)-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670704
(3aR,5R,6R,7aS)-2-[(2-amino-3-pyridinyl)methyl]-6-(1,3-benzodioxol-5-yloxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172659022
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172670580
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(1H-indol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661848
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(5-propyl-1,3,4-oxadiazol-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172674015
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172655927
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666969
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[(1-ethylimidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661937
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-cyclopent-3-en-1-ylmethanone
CID 172657881
1-[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-amino-2-methylpropan-1-one
CID 172661599
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172663363
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methylpyrazolo[1,5-a]pyridin-2-yl)methanone
CID 172658819

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172668915) is (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(CCc3cn[nH]c3)C[C@H]2C[C@H]1Oc1ccc2c(c1)OCO2.
What is the InChIKey of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is ULNDHHGPWPVYBD-BUIAKZPTSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-17-5-14-10-23(4-3-13-8-21-22-9-13)11-15(14)6-19(17)27-16-1-2-18-20(7-16)26-12-25-18/h1-2,7-9,14-15,17,19,24H,3-6,10-12H2,(H,21,22)/t14-,15+,17+,19+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 371.44 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-6-(1,3-benzodioxol-5-yloxy)-2-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172668915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).