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

C19H26N2O4 — CID 172665207

IUPACN-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(O)cc3C)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H26N2O4/c1-11-6-15(23)4-5-16(11)19(24)21-9-13-7-17(20-12(2)22)18(25-3)8-14(13)10-21/h4-6,13-14,17-18,23H,7-10H2,1-3H3,(H,20,22)/t13-,14+,17-,18-/m1/s1
InChIKeyVBUZIRFSUSFMJD-LTCOOKNTSA-N
MW346.43 g/mol
LogP1.70
Rot. Bonds3

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

N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172665207) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172665207
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC NameN-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCO[C@@H]1C[C@H]2CN(C(=O)c3ccc(O)cc3C)C[C@H]2C[C@H]1NC(C)=O
InChIInChI=1S/C19H26N2O4/c1-11-6-15(23)4-5-16(11)19(24)21-9-13-7-17(20-12(2)22)18(25-3)8-14(13)10-21/h4-6,13-14,17-18,23H,7-10H2,1-3H3,(H,20,22)/t13-,14+,17-,18-/m1/s1
InChIKeyVBUZIRFSUSFMJD-LTCOOKNTSA-N
XLogP1.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3,4-dimethoxypyrrolidin-1-yl)-(4-hydroxy-2-methylphenyl)methanone
CID 103579414
N-[(3aS,5R,6R,7aR)-2-(7-chloro-4-oxo-1H-quinoline-3-carbonyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172674318
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
N-[(3aS,5R,6R,7aR)-2-[(2,3-difluoro-4-methylphenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673327
N-[(3aS,5R,6R,7aR)-2-[3-fluoro-5-(trifluoromethyl)benzoyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172662794
N-[(3aS,5R,6R,7aR)-6-(cyclopropylmethoxy)-2-(2,6-dimethylpyridine-3-carbonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663095
N-[(3aS,5R,6R,7aR)-6-methoxy-2-(2-phenylsulfanylacetyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661933
(4-hydroxy-2-methylphenyl)-(3-methoxypiperidin-1-yl)methanone
CID 103865425
(4-hydroxy-2-methylphenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 103865632
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672306
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(2-methyl-3-pyridinyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172660723

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of 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) is N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CO[C@@H]1C[C@H]2CN(C(=O)c3ccc(O)cc3C)C[C@H]2C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is VBUZIRFSUSFMJD-LTCOOKNTSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-11-6-15(23)4-5-16(11)19(24)21-9-13-7-17(20-12(2)22)18(25-3)8-14(13)10-21/h4-6,13-14,17-18,23H,7-10H2,1-3H3,(H,20,22)/t13-,14+,17-,18-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 346.43 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-(4-hydroxy-2-methylbenzoyl)-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172665207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).