N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide

C31H30N2O4 — CID 93336281

IUPACN-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
SMILESCc1cccc([C@H]2c3cc(OCC(=O)N(C)Cc4ccccc4)ccc3CCN2C(=O)c2ccco2)c1
InChIInChI=1S/C31H30N2O4/c1-22-8-6-11-25(18-22)30-27-19-26(37-21-29(34)32(2)20-23-9-4-3-5-10-23)14-13-24(27)15-16-33(30)31(35)28-12-7-17-36-28/h3-14,17-19,30H,15-16,20-21H2,1-2H3/t30-/m0/s1
InChIKeyUGYAURSYCHVPPV-PMERELPUSA-N
MW494.59 g/mol
LogP5.41
Rot. Bonds7

About N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide

N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide (PubChem CID 93336281) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
PubChem CID93336281
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC NameN-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
SMILESCc1cccc([C@H]2c3cc(OCC(=O)N(C)Cc4ccccc4)ccc3CCN2C(=O)c2ccco2)c1
InChIInChI=1S/C31H30N2O4/c1-22-8-6-11-25(18-22)30-27-19-26(37-21-29(34)32(2)20-23-9-4-3-5-10-23)14-13-24(27)15-16-33(30)31(35)28-12-7-17-36-28/h3-14,17-19,30H,15-16,20-21H2,1-2H3/t30-/m0/s1
InChIKeyUGYAURSYCHVPPV-PMERELPUSA-N
XLogP5.41
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058481
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 46058522
2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 92996386
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
CID 42860433
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylpropanamide
CID 93335245
N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
CID 98422243
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
(2S)-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylpropan-1-one
CID 93336289
(2R)-N-cyclopropyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92996445
(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-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058419
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 93335487

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide?
The IUPAC name of N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide (CID 93336281) is N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide.
What is the SMILES notation for N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide?
The canonical SMILES for N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide is Cc1cccc([C@H]2c3cc(OCC(=O)N(C)Cc4ccccc4)ccc3CCN2C(=O)c2ccco2)c1.
What is the InChIKey of N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide?
The InChIKey is UGYAURSYCHVPPV-PMERELPUSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-22-8-6-11-25(18-22)30-27-19-26(37-21-29(34)32(2)20-23-9-4-3-5-10-23)14-13-24(27)15-16-33(30)31(35)28-12-7-17-36-28/h3-14,17-19,30H,15-16,20-21H2,1-2H3/t30-/m0/s1.
What are the key properties of N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide?
N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide has a molecular weight of 494.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[(1S)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide is sourced from PubChem (CID 93336281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).