N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide

C23H29N3O4 — CID 172670782

IUPACN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide
SMILESCc1ccc(CC(=O)N2C[C@H]3C[C@H](O)[C@@H](NC(=O)CCc4ccno4)C[C@H]3C2)cc1
InChIInChI=1S/C23H29N3O4/c1-15-2-4-16(5-3-15)10-23(29)26-13-17-11-20(21(27)12-18(17)14-26)25-22(28)7-6-19-8-9-24-30-19/h2-5,8-9,17-18,20-21,27H,6-7,10-14H2,1H3,(H,25,28)/t17-,18+,20-,21-/m0/s1
InChIKeyLUBJNXSMFHWEBF-YHELAOLJSA-N
MW411.50 g/mol
LogP1.87
Rot. Bonds6

About N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide

N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide (PubChem CID 172670782) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide
PubChem CID172670782
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC NameN-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide
SMILESCc1ccc(CC(=O)N2C[C@H]3C[C@H](O)[C@@H](NC(=O)CCc4ccno4)C[C@H]3C2)cc1
InChIInChI=1S/C23H29N3O4/c1-15-2-4-16(5-3-15)10-23(29)26-13-17-11-20(21(27)12-18(17)14-26)25-22(28)7-6-19-8-9-24-30-19/h2-5,8-9,17-18,20-21,27H,6-7,10-14H2,1H3,(H,25,28)/t17-,18+,20-,21-/m0/s1
InChIKeyLUBJNXSMFHWEBF-YHELAOLJSA-N
XLogP1.87
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(fluoromethyl)azetidin-1-yl]-2-(4-methylphenyl)ethanone
CID 121189085
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CID 172672577
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-(2-thiophen-3-ylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-methylimidazole-4-carboxamide
CID 172659521
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)propanamide
CID 41454328
2-(4-methylphenyl)-1-(3,4,5-trimethylpiperazin-1-yl)ethanone
CID 110662365
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172670915
1-[2-(bromomethyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 81210723
N-[(3aR,5S,6S,7aS)-2-(3-fluoro-4-pyridinyl)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-2-(1,3-benzodioxol-5-yl)acetamide
CID 172673705
1-[(3aR,5R,6R,7aS)-5-hydroxy-6-(pyrazin-2-ylamino)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-(3,4-dichlorophenyl)ethanone
CID 172656998

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide?
The IUPAC name of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide (CID 172670782) is N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide.
What is the SMILES notation for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide?
The canonical SMILES for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide is Cc1ccc(CC(=O)N2C[C@H]3C[C@H](O)[C@@H](NC(=O)CCc4ccno4)C[C@H]3C2)cc1.
What is the InChIKey of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide?
The InChIKey is LUBJNXSMFHWEBF-YHELAOLJSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-15-2-4-16(5-3-15)10-23(29)26-13-17-11-20(21(27)12-18(17)14-26)25-22(28)7-6-19-8-9-24-30-19/h2-5,8-9,17-18,20-21,27H,6-7,10-14H2,1H3,(H,25,28)/t17-,18+,20-,21-/m0/s1.
What are the key properties of N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide?
N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide has a molecular weight of 411.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6S,7aS)-6-hydroxy-2-[2-(4-methylphenyl)acetyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]-3-(1,2-oxazol-5-yl)propanamide is sourced from PubChem (CID 172670782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).