2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide

C26H28N2O5 — CID 92996386

IUPAC2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccco1)CC2
InChIInChI=1S/C26H28N2O5/c1-18-5-3-6-20(15-18)25-22-16-21(33-17-24(29)27-11-14-31-2)9-8-19(22)10-12-28(25)26(30)23-7-4-13-32-23/h3-9,13,15-16,25H,10-12,14,17H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyHNUIGDMUMZIHBG-RUZDIDTESA-N
MW448.52 g/mol
LogP3.52
Rot. Bonds8

About 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide

2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide (PubChem CID 92996386) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
PubChem CID92996386
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)COc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccco1)CC2
InChIInChI=1S/C26H28N2O5/c1-18-5-3-6-20(15-18)25-22-16-21(33-17-24(29)27-11-14-31-2)9-8-19(22)10-12-28(25)26(30)23-7-4-13-32-23/h3-9,13,15-16,25H,10-12,14,17H2,1-2H3,(H,27,29)/t25-/m1/s1
InChIKeyHNUIGDMUMZIHBG-RUZDIDTESA-N
XLogP3.52
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42866823
N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 93336281
N-benzyl-2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058481
5-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 93337143
(2S)-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]propan-1-one
CID 92987909
(2S)-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylpropanamide
CID 93335986
N-benzyl-2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-oxazole-4-carboxamide
CID 98416856
N-[(3-methylphenyl)methyl]-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42860651
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]acetamide
CID 42860487
(2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92996445
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 42859959
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)acetamide
CID 46064878

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide (CID 92996386) is 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide is COCCNC(=O)COc1ccc2c(c1)[C@@H](c1cccc(C)c1)N(C(=O)c1ccco1)CC2.
What is the InChIKey of 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide?
The InChIKey is HNUIGDMUMZIHBG-RUZDIDTESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-18-5-3-6-20(15-18)25-22-16-21(33-17-24(29)27-11-14-31-2)9-8-19(22)10-12-28(25)26(30)23-7-4-13-32-23/h3-9,13,15-16,25H,10-12,14,17H2,1-2H3,(H,27,29)/t25-/m1/s1.
What are the key properties of 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide?
2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide has a molecular weight of 448.52 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 92996386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).