5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide

C31H30N2O4 — CID 93336753

IUPAC5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)Cc4ccccc4)o3)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C31H30N2O4/c1-22(34)33-18-17-24-13-14-26(19-28(24)30(33)25-11-7-4-8-12-25)36-21-27-15-16-29(37-27)31(35)32(2)20-23-9-5-3-6-10-23/h3-16,19,30H,17-18,20-21H2,1-2H3/t30-/m0/s1
InChIKeyRIQXFIOQJTYNFH-PMERELPUSA-N
MW494.59 g/mol
LogP5.62
Rot. Bonds7

About 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide

5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide (PubChem CID 93336753) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
PubChem CID93336753
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
SMILESCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)Cc4ccccc4)o3)cc2[C@@H]1c1ccccc1
InChIInChI=1S/C31H30N2O4/c1-22(34)33-18-17-24-13-14-26(19-28(24)30(33)25-11-7-4-8-12-25)36-21-27-15-16-29(37-27)31(35)32(2)20-23-9-5-3-6-10-23/h3-16,19,30H,17-18,20-21H2,1-2H3/t30-/m0/s1
InChIKeyRIQXFIOQJTYNFH-PMERELPUSA-N
XLogP5.62
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 ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
CID 98422243
5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
CID 42861204
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
CID 93291829
5-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[[(2S)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 93336521
phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71955687
5-[[2-acetyl-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 46058751
5-[[2-acetyl-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-[(3-methylphenyl)methyl]furan-2-carboxamide
CID 42861088
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
CID 42860433
2-methyl-1-[(1S)-1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 93337280
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 93336950
5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 42860836
N-(2-methoxyethyl)-5-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46058677

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide?
The IUPAC name of 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide (CID 93336753) is 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide is CC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)Cc4ccccc4)o3)cc2[C@@H]1c1ccccc1.
What is the InChIKey of 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide?
The InChIKey is RIQXFIOQJTYNFH-PMERELPUSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-22(34)33-18-17-24-13-14-26(19-28(24)30(33)25-11-7-4-8-12-25)36-21-27-15-16-29(37-27)31(35)32(2)20-23-9-5-3-6-10-23/h3-16,19,30H,17-18,20-21H2,1-2H3/t30-/m0/s1.
What are the key properties of 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide?
5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide has a molecular weight of 494.59 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide is sourced from PubChem (CID 93336753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).