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

C31H30N2O4 — CID 46067200

IUPAC2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Oc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)c2ccco2)CC3)cc1
InChIInChI=1S/C31H30N2O4/c1-20-9-12-25(13-10-20)32-30(34)22(3)37-26-14-11-23-15-16-33(31(35)28-8-5-17-36-28)29(27(23)19-26)24-7-4-6-21(2)18-24/h4-14,17-19,22,29H,15-16H2,1-3H3,(H,32,34)
InChIKeyMHWHDCBKDFJLMW-UHFFFAOYSA-N
MW494.59 g/mol
LogP6.09
Rot. Bonds6

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

2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide (PubChem CID 46067200) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
PubChem CID46067200
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)Oc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)c2ccco2)CC3)cc1
InChIInChI=1S/C31H30N2O4/c1-20-9-12-25(13-10-20)32-30(34)22(3)37-26-14-11-23-15-16-33(31(35)28-8-5-17-36-28)29(27(23)19-26)24-7-4-6-21(2)18-24/h4-14,17-19,22,29H,15-16H2,1-3H3,(H,32,34)
InChIKeyMHWHDCBKDFJLMW-UHFFFAOYSA-N
XLogP6.09
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
2-[[2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylpropanamide
CID 46064895
(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
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)butanamide
CID 42860099
(2S)-2-[[(1S)-2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334405
(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
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334640
2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 46057798
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92994448
2-[[(1R)-2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 92996386

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide (CID 46067200) is 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)Oc2ccc3c(c2)C(c2cccc(C)c2)N(C(=O)c2ccco2)CC3)cc1.
What is the InChIKey of 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?
The InChIKey is MHWHDCBKDFJLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-20-9-12-25(13-10-20)32-30(34)22(3)37-26-14-11-23-15-16-33(31(35)28-8-5-17-36-28)29(27(23)19-26)24-7-4-6-21(2)18-24/h4-14,17-19,22,29H,15-16H2,1-3H3,(H,32,34).
What are the key properties of 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide?
2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide has a molecular weight of 494.59 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(furan-2-carbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 46067200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).