(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

C21H27N3O4 — CID 172661937

IUPAC(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
SMILESCCn1cnc(CN2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C21H27N3O4/c1-2-23-10-16(22-12-23)11-24-8-14-5-18(25)20(6-15(14)9-24)28-17-3-4-19-21(7-17)27-13-26-19/h3-4,7,10,12,14-15,18,20,25H,2,5-6,8-9,11,13H2,1H3/t14-,15+,18+,20+/m0/s1
InChIKeyQUJYUYZQCHUSLE-QHDJUILOSA-N
MW385.46 g/mol
LogP2.28
Rot. Bonds5

About (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

(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 (PubChem CID 172661937) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172661937
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(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
SMILESCCn1cnc(CN2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c1
InChIInChI=1S/C21H27N3O4/c1-2-23-10-16(22-12-23)11-24-8-14-5-18(25)20(6-15(14)9-24)28-17-3-4-19-21(7-17)27-13-26-19/h3-4,7,10,12,14-15,18,20,25H,2,5-6,8-9,11,13H2,1H3/t14-,15+,18+,20+/m0/s1
InChIKeyQUJYUYZQCHUSLE-QHDJUILOSA-N
XLogP2.28
TPSA68.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 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-[(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)-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)-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-(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-(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-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668915
(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
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-(2-methylsulfanylpyrimidin-4-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172667074
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,6-dimethyl-3-pyridinyl)methanone
CID 172656088
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1cnc(CN2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c1.
What is the InChIKey of (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?
The InChIKey is QUJYUYZQCHUSLE-QHDJUILOSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-2-23-10-16(22-12-23)11-24-8-14-5-18(25)20(6-15(14)9-24)28-17-3-4-19-21(7-17)27-13-26-19/h3-4,7,10,12,14-15,18,20,25H,2,5-6,8-9,11,13H2,1H3/t14-,15+,18+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172661937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).