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

C17H24N2O2 — CID 135118832

IUPAC1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3cc(C(C)=O)ccn3)C[C@@H]21
InChIInChI=1S/C17H24N2O2/c1-3-17(21)7-4-5-14-10-19(11-15(14)17)16-9-13(12(2)20)6-8-18-16/h6,8-9,14-15,21H,3-5,7,10-11H2,1-2H3/t14-,15+,17-/m1/s1
InChIKeyICSFBDJNYSBPCW-HLLBOEOZSA-N
MW288.39 g/mol
LogP2.66
Rot. Bonds3

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

1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone (PubChem CID 135118832) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone
PubChem CID135118832
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3cc(C(C)=O)ccn3)C[C@@H]21
InChIInChI=1S/C17H24N2O2/c1-3-17(21)7-4-5-14-10-19(11-15(14)17)16-9-13(12(2)20)6-8-18-16/h6,8-9,14-15,21H,3-5,7,10-11H2,1-2H3/t14-,15+,17-/m1/s1
InChIKeyICSFBDJNYSBPCW-HLLBOEOZSA-N
XLogP2.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115996
(3aS,4S,7aR)-4-ethyl-2-[2-(trifluoromethyl)pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162625600
(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115273
(3aR,4R,7aS)-4-ethyl-2-quinolin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135095656
(3aR,4R,7aS)-2-(6-chloroquinolin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135109579
(3aR,4R,7aS)-4-ethyl-2-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135117256
(3aR,4R,7aS)-4-ethyl-2-(7-fluoro-4-methylquinolin-2-yl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135116195
1-[2-[(4R,5R)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-4-pyridinyl]ethanone
CID 135113916
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-morpholin-4-ylpyrimidin-5-yl)methanone
CID 162633173
(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 162632603
N-[3-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl]-2-methylpropanamide
CID 135097797

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone?
The IUPAC name of 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone (CID 135118832) is 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone.
What is the SMILES notation for 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone?
The canonical SMILES for 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone is CC[C@@]1(O)CCC[C@@H]2CN(c3cc(C(C)=O)ccn3)C[C@@H]21.
What is the InChIKey of 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone?
The InChIKey is ICSFBDJNYSBPCW-HLLBOEOZSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-17(21)7-4-5-14-10-19(11-15(14)17)16-9-13(12(2)20)6-8-18-16/h6,8-9,14-15,21H,3-5,7,10-11H2,1-2H3/t14-,15+,17-/m1/s1.
What are the key properties of 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone?
1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone has a molecular weight of 288.39 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-4-pyridinyl]ethanone is sourced from PubChem (CID 135118832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).