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

C19H28N2O2 — CID 172662093

IUPACN-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3cc(C)ccc3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H28N2O2/c1-12-4-5-13(2)15(6-12)9-21-10-16-7-18(20-14(3)22)19(23)8-17(16)11-21/h4-6,16-19,23H,7-11H2,1-3H3,(H,20,22)/t16-,17+,18-,19-/m1/s1
InChIKeySGGVEYJXKNJCCO-FCGDIQPGSA-N
MW316.45 g/mol
LogP2.01
Rot. Bonds3

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

N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide (PubChem CID 172662093) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
PubChem CID172662093
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC NameN-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@@H]2CN(Cc3cc(C)ccc3C)C[C@@H]2C[C@H]1O
InChIInChI=1S/C19H28N2O2/c1-12-4-5-13(2)15(6-12)9-21-10-16-7-18(20-14(3)22)19(23)8-17(16)11-21/h4-6,16-19,23H,7-11H2,1-3H3,(H,20,22)/t16-,17+,18-,19-/m1/s1
InChIKeySGGVEYJXKNJCCO-FCGDIQPGSA-N
XLogP2.01
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-[4-[[(3aS,5R,6R,7aR)-5-acetamido-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]phenyl]acetic acid
CID 172657166
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-(isoquinolin-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 175643354
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)-6-hydroxy-2-[(3-methylsulfanylphenyl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172661879
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)-6-hydroxy-2-(1H-indol-6-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172669929
N-[(3aS,5R,6R,7aR)-2-[[5-(3-chlorophenyl)furan-2-yl]methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668333
N-[(3aS,5R,6R,7aR)-2-[(3-chloro-1-benzothiophen-2-yl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172668222
N-[(3aS,5R,6R,7aR)-6-hydroxy-2-[[5-(1H-pyrazol-5-yl)furan-2-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172665468
N-[(3aS,5R,6R,7aR)-2-[(2,5-dichlorophenyl)methyl]-6-methoxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172663078
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
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-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The IUPAC name of 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) is N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide.
What is the SMILES notation for N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The canonical SMILES for N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is CC(=O)N[C@@H]1C[C@@H]2CN(Cc3cc(C)ccc3C)C[C@@H]2C[C@H]1O.
What is the InChIKey of N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
The InChIKey is SGGVEYJXKNJCCO-FCGDIQPGSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-12-4-5-13(2)15(6-12)9-21-10-16-7-18(20-14(3)22)19(23)8-17(16)11-21/h4-6,16-19,23H,7-11H2,1-3H3,(H,20,22)/t16-,17+,18-,19-/m1/s1.
What are the key properties of N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide?
N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide has a molecular weight of 316.45 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,5R,6R,7aR)-2-[(2,5-dimethylphenyl)methyl]-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide is sourced from PubChem (CID 172662093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).