N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

C18H24N2O4 — CID 175643148

IUPACN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3cc(C)ccc3O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C18H24N2O4/c1-10-3-4-16(22)14(5-10)18(24)20-8-12-6-15(19-11(2)21)17(23)7-13(12)9-20/h3-5,12-13,15,17,22-23H,6-9H2,1-2H3,(H,19,21)/t12-,13+,15-,17-/m1/s1
InChIKeyRYNXNDKRMMVPKC-IARIHHJXSA-N
MW332.40 g/mol
LogP1.05
Rot. Bonds2

About N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide

N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 175643148) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID175643148
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC NameN-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3cc(C)ccc3O)C[C@@H]2C[C@H]1O
InChIInChI=1S/C18H24N2O4/c1-10-3-4-16(22)14(5-10)18(24)20-8-12-6-15(19-11(2)21)17(23)7-13(12)9-20/h3-5,12-13,15,17,22-23H,6-9H2,1-2H3,(H,19,21)/t12-,13+,15-,17-/m1/s1
InChIKeyRYNXNDKRMMVPKC-IARIHHJXSA-N
XLogP1.05
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 79039544
N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662093
[(3R,4R)-3,4-dihydroxypiperidin-1-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 133119917
N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665207
[(3aS,5R,6R,7aR)-5-(1,3-benzodioxol-5-yloxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 172668369
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439
(3-chloropyrrolidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63398431
(2-hydroxy-5-methylphenyl)-[3-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 114498328
N-[(3aS,5R,6R,7aR)-2-[2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carbonyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662901
[(2S,6S)-2-cyclopropyl-6-methylmorpholin-4-yl]-(2-hydroxy-5-methylphenyl)methanone
CID 125139796
(4-chloropiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 63390640
(3-ethylpiperidin-1-yl)-(2-hydroxy-5-methylphenyl)methanone
CID 43430151

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (CID 175643148) is N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(C(=O)c3cc(C)ccc3O)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is RYNXNDKRMMVPKC-IARIHHJXSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10-3-4-16(22)14(5-10)18(24)20-8-12-6-15(19-11(2)21)17(23)7-13(12)9-20/h3-5,12-13,15,17,22-23H,6-9H2,1-2H3,(H,19,21)/t12-,13+,15-,17-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 332.40 g/mol, XLogP of 1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(2-hydroxy-5-methylbenzoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 175643148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).