2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

C20H30N2O3 — CID 91829375

IUPAC2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H30N2O3/c1-12(2)16-6-4-5-13(3)20(16)21-19(25)11-22-9-14-7-17(23)18(24)8-15(14)10-22/h4-6,12,14-15,17-18,23-24H,7-11H2,1-3H3,(H,21,25)/t14-,15+,17-,18-/m0/s1
InChIKeyOLEBNZYQZNWRND-MVJTYMMSSA-N
MW346.47 g/mol
LogP2.12
Rot. Bonds4

About 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide

2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (PubChem CID 91829375) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
PubChem CID91829375
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1
InChIInChI=1S/C20H30N2O3/c1-12(2)16-6-4-5-13(3)20(16)21-19(25)11-22-9-14-7-17(23)18(24)8-15(14)10-22/h4-6,12,14-15,17-18,23-24H,7-11H2,1-3H3,(H,21,25)/t14-,15+,17-,18-/m0/s1
InChIKeyOLEBNZYQZNWRND-MVJTYMMSSA-N
XLogP2.12
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8930637
2-(4-acetylpiperazin-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8904334
2-[4-(2-methylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8726239
2-[3-(methylamino)piperidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 119919377
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 40696125
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)acetamide
CID 91838347
2-(1,4-diazepan-1-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 119906370
N-(2-methyl-6-propan-2-ylphenyl)-2-(propylamino)acetamide
CID 60648439
N-(3-fluorophenyl)-2-[4-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 9433537
N-(2-methyl-6-propan-2-ylphenyl)-2-sulfanylacetamide
CID 715390
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 55566155
N-benzyl-1-[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25468739

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide (CID 91829375) is 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is Cc1cccc(C(C)C)c1NC(=O)CN1C[C@H]2C[C@H](O)[C@@H](O)C[C@H]2C1.
What is the InChIKey of 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
The InChIKey is OLEBNZYQZNWRND-MVJTYMMSSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-12(2)16-6-4-5-13(3)20(16)21-19(25)11-22-9-14-7-17(23)18(24)8-15(14)10-22/h4-6,12,14-15,17-18,23-24H,7-11H2,1-3H3,(H,21,25)/t14-,15+,17-,18-/m0/s1.
What are the key properties of 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide?
2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide has a molecular weight of 346.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 91829375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).