5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide

C32H32N2O4 — CID 42861204

IUPAC5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccccc2)CC3)o1
InChIInChI=1S/C32H32N2O4/c1-3-33(4-2)32(36)29-18-17-27(38-29)22-37-26-16-15-23-19-20-34(31(35)25-13-9-6-10-14-25)30(28(23)21-26)24-11-7-5-8-12-24/h5-18,21,30H,3-4,19-20,22H2,1-2H3
InChIKeyVJBYNDSBMWZPET-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.13
Rot. Bonds8

About 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide

5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide (PubChem CID 42861204) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
PubChem CID42861204
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccccc2)CC3)o1
InChIInChI=1S/C32H32N2O4/c1-3-33(4-2)32(36)29-18-17-27(38-29)22-37-26-16-15-23-19-20-34(31(35)25-13-9-6-10-14-25)30(28(23)21-26)24-11-7-5-8-12-24/h5-18,21,30H,3-4,19-20,22H2,1-2H3
InChIKeyVJBYNDSBMWZPET-UHFFFAOYSA-N
XLogP6.13
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl-[1-phenyl-7-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71955687
N,N-diethyl-5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 46059231
5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 93336753
N-benzyl-5-[[(1S)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-methylfuran-2-carboxamide
CID 98422243
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]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42861169
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
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
N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860838
N,N-diethyl-2-[[2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 42860617

Frequently Asked Questions

What is the IUPAC name of 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide?
The IUPAC name of 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide (CID 42861204) is 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide.
What is the SMILES notation for 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide?
The canonical SMILES for 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide is CCN(CC)C(=O)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2ccccc2)CC3)o1.
What is the InChIKey of 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide?
The InChIKey is VJBYNDSBMWZPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-3-33(4-2)32(36)29-18-17-27(38-29)22-37-26-16-15-23-19-20-34(31(35)25-13-9-6-10-14-25)30(28(23)21-26)24-11-7-5-8-12-24/h5-18,21,30H,3-4,19-20,22H2,1-2H3.
What are the key properties of 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide?
5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-N,N-diethylfuran-2-carboxamide is sourced from PubChem (CID 42861204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).