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

C21H28N2O — CID 135114411

IUPAC(3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(Cc3c(C)ccc4ncccc34)C[C@@H]21
InChIInChI=1S/C21H28N2O/c1-3-21(24)10-4-6-16-12-23(14-19(16)21)13-18-15(2)8-9-20-17(18)7-5-11-22-20/h5,7-9,11,16,19,24H,3-4,6,10,12-14H2,1-2H3/t16-,19+,21-/m1/s1
InChIKeySXNGYLGCQJJESK-LKUPVBHCSA-N
MW324.47 g/mol
LogP3.92
Rot. Bonds3

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

(3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (PubChem CID 135114411) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
PubChem CID135114411
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
SMILESCC[C@@]1(O)CCC[C@@H]2CN(Cc3c(C)ccc4ncccc34)C[C@@H]21
InChIInChI=1S/C21H28N2O/c1-3-21(24)10-4-6-16-12-23(14-19(16)21)13-18-15(2)8-9-20-17(18)7-5-11-22-20/h5,7-9,11,16,19,24H,3-4,6,10,12-14H2,1-2H3/t16-,19+,21-/m1/s1
InChIKeySXNGYLGCQJJESK-LKUPVBHCSA-N
XLogP3.92
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,4R,7aS)-4-ethyl-2-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135087494
(3aR,4R,7aS)-2-[(4,5-dimethylfuran-2-yl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135116887
(3aR,4R,7aS)-2-[(3,4-dichlorophenyl)methyl]-4-ethyl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 166615148
(3aS,4S,7aR)-4-ethyl-2-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163315930
(3aR,4R,7aS)-4-ethyl-2-pyridin-2-yl-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135115996
(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-[(4-propoxyphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135118471
(3aS,4S,7aR)-4-ethyl-2-[[2-(trifluoromethyl)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 162629947
[(4aS,8aS)-1-methyl-7-[(6-methylquinolin-5-yl)methyl]-3,4,5,6,8,8a-hexahydro-2H-1,7-naphthyridin-4a-yl]methanol
CID 135107879
(6R,11S)-11-hydroxy-8-[(6-methylquinolin-5-yl)methyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 165423962
(3aS,4S,7aR)-4-ethyl-2-[(5-methoxy-2-pyrazol-1-ylphenyl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 163306018
(3aR,4R,7aS)-4-ethyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol
CID 135096750

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol (CID 135114411) is (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is CC[C@@]1(O)CCC[C@@H]2CN(Cc3c(C)ccc4ncccc34)C[C@@H]21.
What is the InChIKey of (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
The InChIKey is SXNGYLGCQJJESK-LKUPVBHCSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-21(24)10-4-6-16-12-23(14-19(16)21)13-18-15(2)8-9-20-17(18)7-5-11-22-20/h5,7-9,11,16,19,24H,3-4,6,10,12-14H2,1-2H3/t16-,19+,21-/m1/s1.
What are the key properties of (3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol?
(3aR,4R,7aS)-4-ethyl-2-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol has a molecular weight of 324.47 g/mol, XLogP of 3.92, 3 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-[(6-methylquinolin-5-yl)methyl]-3,3a,5,6,7,7a-hexahydro-1H-isoindol-4-ol is sourced from PubChem (CID 135114411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).