5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide

C34H36N2O4 — CID 42860946

IUPAC5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(C2c3cc(OCc4ccc(C(=O)Nc5cccc(C)c5)o4)ccc3CCN2C(=O)CC(C)C)cc1
InChIInChI=1S/C34H36N2O4/c1-22(2)18-32(37)36-17-16-25-12-13-28(20-30(25)33(36)26-10-8-23(3)9-11-26)39-21-29-14-15-31(40-29)34(38)35-27-7-5-6-24(4)19-27/h5-15,19-20,22,33H,16-18,21H2,1-4H3,(H,35,38)
InChIKeyPUYUALHPKGXWGH-UHFFFAOYSA-N
MW536.67 g/mol
LogP7.25
Rot. Bonds8

About 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide

5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide (PubChem CID 42860946) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide
PubChem CID42860946
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Name5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide
SMILESCc1ccc(C2c3cc(OCc4ccc(C(=O)Nc5cccc(C)c5)o4)ccc3CCN2C(=O)CC(C)C)cc1
InChIInChI=1S/C34H36N2O4/c1-22(2)18-32(37)36-17-16-25-12-13-28(20-30(25)33(36)26-10-8-23(3)9-11-26)39-21-29-14-15-31(40-29)34(38)35-27-7-5-6-24(4)19-27/h5-15,19-20,22,33H,16-18,21H2,1-4H3,(H,35,38)
InChIKeyPUYUALHPKGXWGH-UHFFFAOYSA-N
XLogP7.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxyphenyl)-5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860944
N-(cyclopropylmethyl)-5-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 93336646
5-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-phenylfuran-2-carboxamide
CID 42861001
3-methyl-1-[1-(4-methylphenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 42861239
5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyridin-2-ylethyl)furan-2-carboxamide
CID 46058756
5-[[(1S)-1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propan-2-ylfuran-2-carboxamide
CID 93336344
N-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860767
(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(3-methylphenyl)butanamide
CID 93291474
5-[[1-(3-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 42861017
5-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 46058971
N-(4-fluorophenyl)-5-[[1-(4-fluorophenyl)-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
CID 42860739
5-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-fluorophenyl)furan-2-carboxamide
CID 42861055

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide?
The IUPAC name of 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide (CID 42860946) is 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide?
The canonical SMILES for 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide is Cc1ccc(C2c3cc(OCc4ccc(C(=O)Nc5cccc(C)c5)o4)ccc3CCN2C(=O)CC(C)C)cc1.
What is the InChIKey of 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide?
The InChIKey is PUYUALHPKGXWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-22(2)18-32(37)36-17-16-25-12-13-28(20-30(25)33(36)26-10-8-23(3)9-11-26)39-21-29-14-15-31(40-29)34(38)35-27-7-5-6-24(4)19-27/h5-15,19-20,22,33H,16-18,21H2,1-4H3,(H,35,38).
What are the key properties of 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide?
5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide has a molecular weight of 536.67 g/mol, XLogP of 7.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylphenyl)furan-2-carboxamide is sourced from PubChem (CID 42860946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).