(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

C24H26N2O4 — CID 172661848

IUPAC(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
SMILESO[C@@H]1C[C@H]2CN(Cc3cc4ccccc4[nH]3)C[C@H]2C[C@H]1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N2O4/c27-21-8-16-11-26(13-18-7-15-3-1-2-4-20(15)25-18)12-17(16)9-23(21)30-19-5-6-22-24(10-19)29-14-28-22/h1-7,10,16-17,21,23,25,27H,8-9,11-14H2/t16-,17+,21+,23+/m0/s1
InChIKeyWUYVPZREXRDDMX-HFTZPDGKSA-N
MW406.48 g/mol
LogP3.55
Rot. Bonds4

About (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

(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 (PubChem CID 172661848) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172661848
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name(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
SMILESO[C@@H]1C[C@H]2CN(Cc3cc4ccccc4[nH]3)C[C@H]2C[C@H]1Oc1ccc2c(c1)OCO2
InChIInChI=1S/C24H26N2O4/c27-21-8-16-11-26(13-18-7-15-3-1-2-4-20(15)25-18)12-17(16)9-23(21)30-19-5-6-22-24(10-19)29-14-28-22/h1-7,10,16-17,21,23,25,27H,8-9,11-14H2/t16-,17+,21+,23+/m0/s1
InChIKeyWUYVPZREXRDDMX-HFTZPDGKSA-N
XLogP3.55
TPSA66.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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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-[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-[(1-ethylimidazol-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172661937
(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-[(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
[(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-(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-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658346
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1C[C@H]2CN(Cc3cc4ccccc4[nH]3)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-(1H-indol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is WUYVPZREXRDDMX-HFTZPDGKSA-N. The full InChI is InChI=1S/C24H26N2O4/c27-21-8-16-11-26(13-18-7-15-3-1-2-4-20(15)25-18)12-17(16)9-23(21)30-19-5-6-22-24(10-19)29-14-28-22/h1-7,10,16-17,21,23,25,27H,8-9,11-14H2/t16-,17+,21+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.48 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172661848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).