(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

C22H25N5O4 — CID 172663363

IUPAC(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
SMILESCc1nc(N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C22H25N5O4/c1-12-24-21-16(8-23-26(21)2)22(25-12)27-9-13-5-17(28)19(6-14(13)10-27)31-15-3-4-18-20(7-15)30-11-29-18/h3-4,7-8,13-14,17,19,28H,5-6,9-11H2,1-2H3/t13-,14+,17+,19+/m0/s1
InChIKeyAFECWHBAQHMGLK-FCZZECIWSA-N
MW423.47 g/mol
LogP2.06
Rot. Bonds3

About (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

(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 (PubChem CID 172663363) has the molecular formula C22H25N5O4 and a molecular weight of 423.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172663363
Molecular FormulaC22H25N5O4
Molecular Weight423.47 g/mol
Exact Mass423.19
IUPAC Name(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
SMILESCc1nc(N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c2cnn(C)c2n1
InChIInChI=1S/C22H25N5O4/c1-12-24-21-16(8-23-26(21)2)22(25-12)27-9-13-5-17(28)19(6-14(13)10-27)31-15-3-4-18-20(7-15)30-11-29-18/h3-4,7-8,13-14,17,19,28H,5-6,9-11H2,1-2H3/t13-,14+,17+,19+/m0/s1
InChIKeyAFECWHBAQHMGLK-FCZZECIWSA-N
XLogP2.06
TPSA94.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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]-cyclopent-3-en-1-ylmethanone
CID 172657881
(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
[(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
(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-[2-(1H-pyrazol-4-yl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172668915
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 172668369
(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-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172666969

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(N2C[C@H]3C[C@@H](Oc4ccc5c(c4)OCO5)[C@H](O)C[C@H]3C2)c2cnn(C)c2n1.
What is the InChIKey of (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?
The InChIKey is AFECWHBAQHMGLK-FCZZECIWSA-N. The full InChI is InChI=1S/C22H25N5O4/c1-12-24-21-16(8-23-26(21)2)22(25-12)27-9-13-5-17(28)19(6-14(13)10-27)31-15-3-4-18-20(7-15)30-11-29-18/h3-4,7-8,13-14,17,19,28H,5-6,9-11H2,1-2H3/t13-,14+,17+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.47 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172663363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).