2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone

C24H26ClNO4 — CID 100885563

IUPAC2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClNO4/c25-18-7-4-16(5-8-18)20(27)14-26-12-11-24(28)10-2-1-3-19(24)23(26)17-6-9-21-22(13-17)30-15-29-21/h4-9,13,19,23,28H,1-3,10-12,14-15H2/t19-,23-,24+/m0/s1
InChIKeyWVXMZNBDZCJBFX-WDJPJFJCSA-N
MW427.93 g/mol
LogP4.62
Rot. Bonds4

About 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone

2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone (PubChem CID 100885563) has the molecular formula C24H26ClNO4 and a molecular weight of 427.93 g/mol. Its IUPAC name is 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone
PubChem CID100885563
Molecular FormulaC24H26ClNO4
Molecular Weight427.93 g/mol
Exact Mass427.16
IUPAC Name2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone
SMILESO=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClNO4/c25-18-7-4-16(5-8-18)20(27)14-26-12-11-24(28)10-2-1-3-19(24)23(26)17-6-9-21-22(13-17)30-15-29-21/h4-9,13,19,23,28H,1-3,10-12,14-15H2/t19-,23-,24+/m0/s1
InChIKeyWVXMZNBDZCJBFX-WDJPJFJCSA-N
XLogP4.62
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone with MolForge

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Related Compounds

(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 6587481
(1R,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(2-chlorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 100884869
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627381
(1S,4aS,8aS)-1-(1,3-benzodioxol-5-yl)-2-[(4-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7177303
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 4300643
2-[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-pentylacetamide
CID 127254135
(1S,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 40627403
2-[1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(2,4-dimethylphenyl)acetamide
CID 663660
(1R)-1-(1,3-benzodioxol-5-yl)-2-(3-phenylprop-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 171157784
(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 11888602
[(1R)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 127254176
[(1R,4aS,8aR)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(furan-2-yl)methanone
CID 6569473

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone?
The IUPAC name of 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone (CID 100885563) is 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone.
What is the SMILES notation for 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone?
The canonical SMILES for 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone is O=C(CN1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone?
The InChIKey is WVXMZNBDZCJBFX-WDJPJFJCSA-N. The full InChI is InChI=1S/C24H26ClNO4/c25-18-7-4-16(5-8-18)20(27)14-26-12-11-24(28)10-2-1-3-19(24)23(26)17-6-9-21-22(13-17)30-15-29-21/h4-9,13,19,23,28H,1-3,10-12,14-15H2/t19-,23-,24+/m0/s1.
What are the key properties of 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone?
2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone has a molecular weight of 427.93 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aR,8aS)-1-(1,3-benzodioxol-5-yl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-chlorophenyl)ethanone is sourced from PubChem (CID 100885563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).