1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid

C23H34N2O6 — CID 172913347

IUPAC1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid
SMILESCc1cccc(OCC(=O)N2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)c1C.O=CO
InChIInChI=1S/C22H32N2O4.CH2O2/c1-15-4-3-5-21(16(15)2)28-14-22(26)24-12-17-10-19(20(25)11-18(17)13-24)23-6-8-27-9-7-23;2-1-3/h3-5,17-20,25H,6-14H2,1-2H3;1H,(H,2,3)/t17-,18+,19-,20-;/m1./s1
InChIKeyZHYKSYSBSKJZEM-BOJUQBCTSA-N
MW434.53 g/mol
LogP1.31
Rot. Bonds4

About 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid (PubChem CID 172913347) has the molecular formula C23H34N2O6 and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid.

Molecular Properties

Compound Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid
PubChem CID172913347
Molecular FormulaC23H34N2O6
Molecular Weight434.53 g/mol
Exact Mass434.24
IUPAC Name1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid
SMILESCc1cccc(OCC(=O)N2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)c1C.O=CO
InChIInChI=1S/C22H32N2O4.CH2O2/c1-15-4-3-5-21(16(15)2)28-14-22(26)24-12-17-10-19(20(25)11-18(17)13-24)23-6-8-27-9-7-23;2-1-3/h3-5,17-20,25H,6-14H2,1-2H3;1H,(H,2,3)/t17-,18+,19-,20-;/m1./s1
InChIKeyZHYKSYSBSKJZEM-BOJUQBCTSA-N
XLogP1.31
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-naphthalen-2-yloxyethanone
CID 172669806
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
2-(2,3-dimethylphenoxy)-N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
CID 131942322
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
3-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]oxolan-2-one
CID 42960406
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-pyrrolidin-1-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-[(4-methyl-1H-benzimidazol-2-yl)methoxy]ethanone
CID 172663596
1-[2-(2,3-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43092118
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CID 138623960

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid?
The IUPAC name of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid (CID 172913347) is 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid.
What is the SMILES notation for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid?
The canonical SMILES for 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid is Cc1cccc(OCC(=O)N2C[C@H]3C[C@@H](N4CCOCC4)[C@H](O)C[C@H]3C2)c1C.O=CO.
What is the InChIKey of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid?
The InChIKey is ZHYKSYSBSKJZEM-BOJUQBCTSA-N. The full InChI is InChI=1S/C22H32N2O4.CH2O2/c1-15-4-3-5-21(16(15)2)28-14-22(26)24-12-17-10-19(20(25)11-18(17)13-24)23-6-8-27-9-7-23;2-1-3/h3-5,17-20,25H,6-14H2,1-2H3;1H,(H,2,3)/t17-,18+,19-,20-;/m1./s1.
What are the key properties of 1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid?
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid has a molecular weight of 434.53 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 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-morpholin-4-yl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(2,3-dimethylphenoxy)ethanone;formic acid is sourced from PubChem (CID 172913347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).