(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol

C18H23N3O2 — CID 172661462

IUPAC(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
SMILESCn1ccnc1-c1ccccc1O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@H]1O
InChIInChI=1S/C18H23N3O2/c1-21-7-6-20-18(21)14-4-2-3-5-16(14)23-17-9-13-11-19-10-12(13)8-15(17)22/h2-7,12-13,15,17,19,22H,8-11H2,1H3/t12-,13+,15+,17+/m0/s1
InChIKeySZGQOEUEGBGHJD-TZDHZFECSA-N
MW313.40 g/mol
LogP1.82
Rot. Bonds3

About (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol

(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol (PubChem CID 172661462) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol.

Molecular Properties

Compound Name(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
PubChem CID172661462
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol
SMILESCn1ccnc1-c1ccccc1O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@H]1O
InChIInChI=1S/C18H23N3O2/c1-21-7-6-20-18(21)14-4-2-3-5-16(14)23-17-9-13-11-19-10-12(13)8-15(17)22/h2-7,12-13,15,17,19,22H,8-11H2,1H3/t12-,13+,15+,17+/m0/s1
InChIKeySZGQOEUEGBGHJD-TZDHZFECSA-N
XLogP1.82
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The IUPAC name of (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol (CID 172661462) is (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol.
What is the SMILES notation for (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The canonical SMILES for (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol is Cn1ccnc1-c1ccccc1O[C@@H]1C[C@@H]2CNC[C@@H]2C[C@H]1O.
What is the InChIKey of (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
The InChIKey is SZGQOEUEGBGHJD-TZDHZFECSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-21-7-6-20-18(21)14-4-2-3-5-16(14)23-17-9-13-11-19-10-12(13)8-15(17)22/h2-7,12-13,15,17,19,22H,8-11H2,1H3/t12-,13+,15+,17+/m0/s1.
What are the key properties of (3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol?
(3aR,5R,6R,7aS)-6-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol has a molecular weight of 313.40 g/mol, XLogP of 1.82, 3 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-[2-(1-methylimidazol-2-yl)phenoxy]-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-ol is sourced from PubChem (CID 172661462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).