2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone

C25H39N3O2 — CID 40621523

IUPAC2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H39N3O2/c1-3-26(4-2)21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,30)15-18-28(24)19-23(29)27-16-7-8-17-27/h10-13,22,24,30H,3-9,14-19H2,1-2H3/t22-,24+,25-/m0/s1
InChIKeyFJKKGIYVDZUNMO-CAOCKLPOSA-N
MW413.61 g/mol
LogP3.82
Rot. Bonds6

About 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone

2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 40621523) has the molecular formula C25H39N3O2 and a molecular weight of 413.61 g/mol. Its IUPAC name is 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone
PubChem CID40621523
Molecular FormulaC25H39N3O2
Molecular Weight413.61 g/mol
Exact Mass413.30
IUPAC Name2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone
SMILESCCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)N2CCCC2)cc1
InChIInChI=1S/C25H39N3O2/c1-3-26(4-2)21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,30)15-18-28(24)19-23(29)27-16-7-8-17-27/h10-13,22,24,30H,3-9,14-19H2,1-2H3/t22-,24+,25-/m0/s1
InChIKeyFJKKGIYVDZUNMO-CAOCKLPOSA-N
XLogP3.82
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide
CID 3757742
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 6588663
(1S,4aS,8aS)-2-[(2-chlorophenyl)methyl]-1-[4-(diethylamino)phenyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7521995
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 27604389
methyl 2-[[2-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6577680
[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 6568864
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 29020577
2-[1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-propylacetamide
CID 4584998
(E)-1-[(1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6568706
3-(1,3-benzodioxol-5-yl)-1-[(1R)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]prop-2-en-1-one
CID 171157764

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone (CID 40621523) is 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone is CCN(CC)c1ccc([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is FJKKGIYVDZUNMO-CAOCKLPOSA-N. The full InChI is InChI=1S/C25H39N3O2/c1-3-26(4-2)21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,30)15-18-28(24)19-23(29)27-16-7-8-17-27/h10-13,22,24,30H,3-9,14-19H2,1-2H3/t22-,24+,25-/m0/s1.
What are the key properties of 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone?
2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 413.61 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 40621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).