[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone

C28H38N2O4 — CID 28873824

IUPAC[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C28H38N2O4/c1-5-29(6-2)21-12-10-20(11-13-21)26-24-9-7-8-16-28(24,32)17-18-30(26)27(31)23-15-14-22(33-3)19-25(23)34-4/h10-15,19,24,26,32H,5-9,16-18H2,1-4H3/t24-,26-,28+/m0/s1
InChIKeyDCXHUDGOYLHMAO-GYGTVUFYSA-N
MW466.62 g/mol
LogP5.06
Rot. Bonds7

About [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone

[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone (PubChem CID 28873824) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone
PubChem CID28873824
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone
SMILESCCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)cc1
InChIInChI=1S/C28H38N2O4/c1-5-29(6-2)21-12-10-20(11-13-21)26-24-9-7-8-16-28(24,32)17-18-30(26)27(31)23-15-14-22(33-3)19-25(23)34-4/h10-15,19,24,26,32H,5-9,16-18H2,1-4H3/t24-,26-,28+/m0/s1
InChIKeyDCXHUDGOYLHMAO-GYGTVUFYSA-N
XLogP5.06
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone with MolForge

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Related Compounds

[(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
methyl (1R,4aR,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 6570275
(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
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 27604389
1-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 5132170
(E)-1-[(1R,4aS,8aR)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 40823536
(E)-1-[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 26915289
1-[(1R,4aS,8aR)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]butan-1-one
CID 11875023
[(1R,4aR,8aR)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2-methoxyphenyl)methanone
CID 51422361
[1-(2,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-phenylmethanone
CID 3844893
[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-thiophen-2-ylmethanone
CID 7613683
3-[1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]propanamide
CID 3757742

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone?
The IUPAC name of [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone (CID 28873824) is [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone is CCN(CC)c1ccc([C@H]2[C@@H]3CCCC[C@@]3(O)CCN2C(=O)c2ccc(OC)cc2OC)cc1.
What is the InChIKey of [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone?
The InChIKey is DCXHUDGOYLHMAO-GYGTVUFYSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-5-29(6-2)21-12-10-20(11-13-21)26-24-9-7-8-16-28(24,32)17-18-30(26)27(31)23-15-14-22(33-3)19-25(23)34-4/h10-15,19,24,26,32H,5-9,16-18H2,1-4H3/t24-,26-,28+/m0/s1.
What are the key properties of [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone?
[(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone has a molecular weight of 466.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-(2,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 28873824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).