(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C17H27N3O3 — CID 172665369

IUPAC(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CC3COCCOC3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C17H27N3O3/c21-17-7-15-10-19(8-13-11-22-4-5-23-12-13)9-14(15)6-16(17)20-3-1-2-18-20/h1-3,13-17,21H,4-12H2/t14-,15+,16-,17-/m1/s1
InChIKeyVDZZSEYGYXQXPO-YYIAUSFCSA-N
MW321.42 g/mol
LogP0.79
Rot. Bonds3

About (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 172665369) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID172665369
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESO[C@@H]1C[C@H]2CN(CC3COCCOC3)C[C@H]2C[C@H]1n1cccn1
InChIInChI=1S/C17H27N3O3/c21-17-7-15-10-19(8-13-11-22-4-5-23-12-13)9-14(15)6-16(17)20-3-1-2-18-20/h1-3,13-17,21H,4-12H2/t14-,15+,16-,17-/m1/s1
InChIKeyVDZZSEYGYXQXPO-YYIAUSFCSA-N
XLogP0.79
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

1-[1-(oxan-4-ylmethyl)azetidin-3-yl]pyrazole
CID 126900374
(3aR,5R,6R,7aS)-2-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673912
(3aR,5R,6R,7aS)-2-[3-(4-fluorophenoxy)propyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172664071
2-(1,4-dioxepan-6-ylmethyl)-5-(6-pyrazol-1-ylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126933023
(3aR,5R,6R,7aS)-2-[[2-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172673332
[(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)-2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172672254
3-[[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1-methylquinolin-2-one
CID 175643050
1-[1-(oxan-4-ylmethyl)pyrrolidin-3-yl]pyrazole
CID 126946622
(3aR,5R,6R,7aS)-2-(5-chloro-3-fluoro-2-pyridinyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 172658349
(3aR,5R,6R,7aS)-2-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 175645423
1-methyl-5-(oxolan-3-ylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 134689340

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 172665369) is (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is O[C@@H]1C[C@H]2CN(CC3COCCOC3)C[C@H]2C[C@H]1n1cccn1.
What is the InChIKey of (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is VDZZSEYGYXQXPO-YYIAUSFCSA-N. The full InChI is InChI=1S/C17H27N3O3/c21-17-7-15-10-19(8-13-11-22-4-5-23-12-13)9-14(15)6-16(17)20-3-1-2-18-20/h1-3,13-17,21H,4-12H2/t14-,15+,16-,17-/m1/s1.
What are the key properties of (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 321.42 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,6R,7aS)-2-(1,4-dioxepan-6-ylmethyl)-6-pyrazol-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 172665369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).