1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone

C24H26N2O5 — CID 172665507

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(C(=O)Cc3nc4ccccc4o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-22-11-16-14-26(13-15(16)10-18(22)27)24(28)12-23-25-17-6-2-3-7-19(17)31-23/h2-9,15-16,18,22,27H,10-14H2,1H3/t15-,16+,18+,22+/m0/s1
InChIKeyGFNVECFSPFNJJB-FIQUECFISA-N
MW422.48 g/mol
LogP3.06
Rot. Bonds5

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone (PubChem CID 172665507) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone
PubChem CID172665507
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone
SMILESCOc1ccccc1O[C@@H]1C[C@@H]2CN(C(=O)Cc3nc4ccccc4o3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-22-11-16-14-26(13-15(16)10-18(22)27)24(28)12-23-25-17-6-2-3-7-19(17)31-23/h2-9,15-16,18,22,27H,10-14H2,1H3/t15-,16+,18+,22+/m0/s1
InChIKeyGFNVECFSPFNJJB-FIQUECFISA-N
XLogP3.06
TPSA85.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone (CID 172665507) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone is COc1ccccc1O[C@@H]1C[C@@H]2CN(C(=O)Cc3nc4ccccc4o3)C[C@@H]2C[C@H]1O.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone?
The InChIKey is GFNVECFSPFNJJB-FIQUECFISA-N. The full InChI is InChI=1S/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-22-11-16-14-26(13-15(16)10-18(22)27)24(28)12-23-25-17-6-2-3-7-19(17)31-23/h2-9,15-16,18,22,27H,10-14H2,1H3/t15-,16+,18+,22+/m0/s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone has a molecular weight of 422.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(2-methoxyphenoxy)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(1,3-benzoxazol-2-yl)ethanone is sourced from PubChem (CID 172665507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).