1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one

C19H25NO2 — CID 171145733

IUPAC1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)C=Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H25NO2/c1-2-19(22)12-6-9-16-13-20(14-17(16)19)18(21)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,16-17,22H,2,6,9,12-14H2,1H3/t16-,17+,19-/m1/s1
InChIKeyNCEYPKQNEBZFCA-ZIFCJYIRSA-N
MW299.41 g/mol
LogP3.10
Rot. Bonds3

About 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 171145733) has the molecular formula C19H25NO2 and a molecular weight of 299.41 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]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
PubChem CID171145733
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one
SMILESCC[C@@]1(O)CCC[C@@H]2CN(C(=O)C=Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H25NO2/c1-2-19(22)12-6-9-16-13-20(14-17(16)19)18(21)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,16-17,22H,2,6,9,12-14H2,1H3/t16-,17+,19-/m1/s1
InChIKeyNCEYPKQNEBZFCA-ZIFCJYIRSA-N
XLogP3.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(2-methylphenoxy)ethanone
CID 135090763
1-(3-aminoazetidin-1-yl)-3-phenylprop-2-en-1-one
CID 77061668
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 78989359
1-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 11862558
(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115996
(E)-1-[(5aS,9aR)-7-acetyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-1-yl]-3-phenylprop-2-en-1-one
CID 110124447
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 162627762
3-phenyl-1-(3,4,5-trimethoxypiperazin-1-yl)prop-2-en-1-one
CID 67871205
1-(3-aminopiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 61295900
(E)-1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 43415922
(E)-3-phenyl-1-(3-phenylazepan-1-yl)prop-2-en-1-one
CID 90608464
(E)-1-(2,6-dimethylpiperidin-1-yl)-3-phenylprop-2-en-1-one
CID 5371862

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]-3-phenylprop-2-en-1-one?
The IUPAC name of 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one (CID 171145733) is 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one.
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]-3-phenylprop-2-en-1-one?
The canonical SMILES for 1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one is CC[C@@]1(O)CCC[C@@H]2CN(C(=O)C=Cc3ccccc3)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]-3-phenylprop-2-en-1-one?
The InChIKey is NCEYPKQNEBZFCA-ZIFCJYIRSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-19(22)12-6-9-16-13-20(14-17(16)19)18(21)11-10-15-7-4-3-5-8-15/h3-5,7-8,10-11,16-17,22H,2,6,9,12-14H2,1H3/t16-,17+,19-/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]-3-phenylprop-2-en-1-one?
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 299.41 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 171145733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).