2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide

C32H35FN2O3 — CID 42866808

IUPAC2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1cccc(C2c3cc(OC(C)C(=O)NCc4ccc(F)cc4)ccc3CCN2C(=O)C2CCCC2)c1
InChIInChI=1S/C32H35FN2O3/c1-21-6-5-9-26(18-21)30-29-19-28(38-22(2)31(36)34-20-23-10-13-27(33)14-11-23)15-12-24(29)16-17-35(30)32(37)25-7-3-4-8-25/h5-6,9-15,18-19,22,25,30H,3-4,7-8,16-17,20H2,1-2H3,(H,34,36)
InChIKeyJYSJDMYSAGDKAQ-UHFFFAOYSA-N
MW514.64 g/mol
LogP5.88
Rot. Bonds7

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

2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 42866808) has the molecular formula C32H35FN2O3 and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID42866808
Molecular FormulaC32H35FN2O3
Molecular Weight514.64 g/mol
Exact Mass514.26
IUPAC Name2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1cccc(C2c3cc(OC(C)C(=O)NCc4ccc(F)cc4)ccc3CCN2C(=O)C2CCCC2)c1
InChIInChI=1S/C32H35FN2O3/c1-21-6-5-9-26(18-21)30-29-19-28(38-22(2)31(36)34-20-23-10-13-27(33)14-11-23)15-12-24(29)16-17-35(30)32(37)25-7-3-4-8-25/h5-6,9-15,18-19,22,25,30H,3-4,7-8,16-17,20H2,1-2H3,(H,34,36)
InChIKeyJYSJDMYSAGDKAQ-UHFFFAOYSA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994547
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 92994548
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42859846
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylpropanamide
CID 92994544
2-[[2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(oxolan-2-ylmethyl)propanamide
CID 46064942
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide
CID 93335923
(2S)-2-[[(1S)-2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide
CID 93334742
(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92994576
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1S)-1-(4-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335374
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]propanamide
CID 93336533
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)butanamide
CID 92994583
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 46068716

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide (CID 42866808) is 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide is Cc1cccc(C2c3cc(OC(C)C(=O)NCc4ccc(F)cc4)ccc3CCN2C(=O)C2CCCC2)c1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is JYSJDMYSAGDKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN2O3/c1-21-6-5-9-26(18-21)30-29-19-28(38-22(2)31(36)34-20-23-10-13-27(33)14-11-23)15-12-24(29)16-17-35(30)32(37)25-7-3-4-8-25/h5-6,9-15,18-19,22,25,30H,3-4,7-8,16-17,20H2,1-2H3,(H,34,36).
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide?
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 514.64 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 42866808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).