[(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

C19H22N4O4 — CID 172658834

IUPAC[(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
SMILESO=C(c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H22N4O4/c24-16-6-14-9-22(8-13(14)5-15(16)23-11-20-10-21-23)19(25)12-1-2-17-18(7-12)27-4-3-26-17/h1-2,7,10-11,13-16,24H,3-6,8-9H2/t13-,14+,15-,16-/m1/s1
InChIKeyKPZIPWSYHSTMTL-QKPAOTATSA-N
MW370.41 g/mol
LogP1.13
Rot. Bonds2

About [(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

[(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 (PubChem CID 172658834) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID172658834
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name[(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
SMILESO=C(c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1
InChIInChI=1S/C19H22N4O4/c24-16-6-14-9-22(8-13(14)5-15(16)23-11-20-10-21-23)19(25)12-1-2-17-18(7-12)27-4-3-26-17/h1-2,7,10-11,13-16,24H,3-6,8-9H2/t13-,14+,15-,16-/m1/s1
InChIKeyKPZIPWSYHSTMTL-QKPAOTATSA-N
XLogP1.13
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(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 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)-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
[(3aR,5R,6R,7aS)-5-hydroxy-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(3-chloro-4-pyrrolidin-1-ylphenyl)methanone
CID 172671867
[(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-(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-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)methanone
CID 172664762
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890
(3aR,5R,6R,7aS)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-6-(1,2,4-triazol-1-yl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172671550
11-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171152808
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-imidazol-1-ylpiperidin-1-yl]methanone
CID 95312405

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccc2c(c1)OCCO2)N1C[C@H]2C[C@@H](n3cncn3)[C@H](O)C[C@H]2C1.
What is the InChIKey of [(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?
The InChIKey is KPZIPWSYHSTMTL-QKPAOTATSA-N. The full InChI is InChI=1S/C19H22N4O4/c24-16-6-14-9-22(8-13(14)5-15(16)23-11-20-10-21-23)19(25)12-1-2-17-18(7-12)27-4-3-26-17/h1-2,7,10-11,13-16,24H,3-6,8-9H2/t13-,14+,15-,16-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 370.41 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 172658834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).