1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone

C21H32N2O2 — CID 135089657

IUPAC1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)CN(C)Cc3ccc(C)cc3)C[C@@H]21
InChIInChI=1S/C21H32N2O2/c1-4-21(25)11-5-6-18-13-23(14-19(18)21)20(24)15-22(3)12-17-9-7-16(2)8-10-17/h7-10,18-19,25H,4-6,11-15H2,1-3H3/t18-,19+,21-/m1/s1
InChIKeyIITSLHJXEIDBAX-SVFBPWRDSA-N
MW344.50 g/mol
LogP2.83
Rot. Bonds5

About 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone (PubChem CID 135089657) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone
PubChem CID135089657
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)CN(C)Cc3ccc(C)cc3)C[C@@H]21
InChIInChI=1S/C21H32N2O2/c1-4-21(25)11-5-6-18-13-23(14-19(18)21)20(24)15-22(3)12-17-9-7-16(2)8-10-17/h7-10,18-19,25H,4-6,11-15H2,1-3H3/t18-,19+,21-/m1/s1
InChIKeyIITSLHJXEIDBAX-SVFBPWRDSA-N
XLogP2.83
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone?
The IUPAC name of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone (CID 135089657) is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone.
What is the SMILES notation for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone?
The canonical SMILES for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)CN(C)Cc3ccc(C)cc3)C[C@@H]21.
What is the InChIKey of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone?
The InChIKey is IITSLHJXEIDBAX-SVFBPWRDSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-21(25)11-5-6-18-13-23(14-19(18)21)20(24)15-22(3)12-17-9-7-16(2)8-10-17/h7-10,18-19,25H,4-6,11-15H2,1-3H3/t18-,19+,21-/m1/s1.
What are the key properties of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone?
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone has a molecular weight of 344.50 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone is sourced from PubChem (CID 135089657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).