N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

C27H32Cl2N2O2 — CID 18661866

IUPACN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C27H32Cl2N2O2/c1-3-12-31-13-11-27(20-5-4-6-23(32)16-20)17-22(9-8-21(27)18-31)30(2)26(33)15-19-7-10-24(28)25(29)14-19/h3-7,10,14,16,21-22,32H,1,8-9,11-13,15,17-18H2,2H3/t21-,22-,27+/m1/s1
InChIKeyQQWXMFLDBNJLTK-LOYIFYEOSA-N
MW487.47 g/mol
LogP5.70
Rot. Bonds6

About N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide

N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (PubChem CID 18661866) has the molecular formula C27H32Cl2N2O2 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
PubChem CID18661866
Molecular FormulaC27H32Cl2N2O2
Molecular Weight487.47 g/mol
Exact Mass486.18
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C27H32Cl2N2O2/c1-3-12-31-13-11-27(20-5-4-6-23(32)16-20)17-22(9-8-21(27)18-31)30(2)26(33)15-19-7-10-24(28)25(29)14-19/h3-7,10,14,16,21-22,32H,1,8-9,11-13,15,17-18H2,2H3/t21-,22-,27+/m1/s1
InChIKeyQQWXMFLDBNJLTK-LOYIFYEOSA-N
XLogP5.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide with MolForge

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Related Compounds

2-(3,4-Dichloro-phenyl)-1-(5-hydroxy-1-pyrrolidin-1-ylmethyl-3,4-dihydro-1H-isoquinolin-2-yl)-ethanone; hydrochloride
CID 9828569
2-(3,4-dichlorophenyl)-1-[5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;hydrochloride
CID 22167996
2-(3,4-dichlorophenyl)-1-[(1S)-5-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005467
(8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 6273133
(1R,5R,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 5468874
(1S,5S,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 5468876
(1R,5S,8E)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 45489962
2-(3,4-dichlorophenyl)-1-[6-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005468
2-(3,4-dichlorophenyl)-1-[7-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005469
2-(3,4-dichlorophenyl)-1-[8-hydroxy-1-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 15005471
(1S,5R,8E)-8-[(3,4-dichlorophenyl)methylene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 15956691
(5R)-8-[(3,4-dichlorophenyl)methylidene]-5-(3-hydroxyphenyl)-2-methyl-2-azabicyclo[3.3.1]nonan-7-one
CID 49830208

Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide (CID 18661866) is N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
The InChIKey is QQWXMFLDBNJLTK-LOYIFYEOSA-N. The full InChI is InChI=1S/C27H32Cl2N2O2/c1-3-12-31-13-11-27(20-5-4-6-23(32)16-20)17-22(9-8-21(27)18-31)30(2)26(33)15-19-7-10-24(28)25(29)14-19/h3-7,10,14,16,21-22,32H,1,8-9,11-13,15,17-18H2,2H3/t21-,22-,27+/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide?
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide has a molecular weight of 487.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-methylacetamide is sourced from PubChem (CID 18661866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).