(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

C15H22N2O — CID 135115996

IUPAC(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIInChI=1S/C15H22N2O/c1-2-15(18)8-5-6-12-10-17(11-13(12)15)14-7-3-4-9-16-14/h3-4,7,9,12-13,18H,2,5-6,8,10-11H2,1H3/t12-,13+,15-/m1/s1
InChIKeyDLDFSRNEODAHFD-VNHYZAJKSA-N
MW246.35 g/mol
LogP2.46
Rot. Bonds2

About (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol

(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135115996) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135115996
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(c3ccccn3)C[C@@H]21
InChIInChI=1S/C15H22N2O/c1-2-15(18)8-5-6-12-10-17(11-13(12)15)14-7-3-4-9-16-14/h3-4,7,9,12-13,18H,2,5-6,8,10-11H2,1H3/t12-,13+,15-/m1/s1
InChIKeyDLDFSRNEODAHFD-VNHYZAJKSA-N
XLogP2.46
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,7aS)-4-ethyl-2-(5-methyl-2-pyridinyl)-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115273
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
6-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]pyridine-3-carbonitrile
CID 135118040
(3aR,4R,7aS)-2-(2-amino-6-methylpyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087887
(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
(3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135114411
(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494
6,6-difluoro-3-pyridin-2-yl-3-azabicyclo[3.1.0]hexane
CID 175933768
(3aS,4S,7aR)-2-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162634962
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
2-cyclopropyl-5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 121185571
[(3aR,7S,7aS)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-(1-cyclopropylpyrrol-2-yl)methanone
CID 162635920

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135115996) is (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(c3ccccn3)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is DLDFSRNEODAHFD-VNHYZAJKSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-15(18)8-5-6-12-10-17(11-13(12)15)14-7-3-4-9-16-14/h3-4,7,9,12-13,18H,2,5-6,8,10-11H2,1H3/t12-,13+,15-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 246.35 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135115996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).