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

C28H36N2O3 — CID 42860424

IUPAC2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
SMILESCc1ccc(C2c3cc(OCC(=O)N(C)C(C)C)ccc3CCN2C(=O)C2CCCC2)cc1
InChIInChI=1S/C28H36N2O3/c1-19(2)29(4)26(31)18-33-24-14-13-21-15-16-30(28(32)23-7-5-6-8-23)27(25(21)17-24)22-11-9-20(3)10-12-22/h9-14,17,19,23,27H,5-8,15-16,18H2,1-4H3
InChIKeyQIBRAOUALBUNPR-UHFFFAOYSA-N
MW448.61 g/mol
LogP4.90
Rot. Bonds6

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

2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide (PubChem CID 42860424) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
PubChem CID42860424
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Name2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
SMILESCc1ccc(C2c3cc(OCC(=O)N(C)C(C)C)ccc3CCN2C(=O)C2CCCC2)cc1
InChIInChI=1S/C28H36N2O3/c1-19(2)29(4)26(31)18-33-24-14-13-21-15-16-30(28(32)23-7-5-6-8-23)27(25(21)17-24)22-11-9-20(3)10-12-22/h9-14,17,19,23,27H,5-8,15-16,18H2,1-4H3
InChIKeyQIBRAOUALBUNPR-UHFFFAOYSA-N
XLogP4.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46057689
2-[[1-(4-fluorophenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860548
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
CID 93291509
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 93335487
2-[[1-(4-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058356
(2R)-2-[[(1S)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93291591
(2R)-2-[[(1R)-2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-pyrrolidin-1-ylbutan-1-one
CID 93291763
2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058123
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylpropanamide
CID 42859987
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylpropanamide
CID 46058197
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethyl-N-methylacetamide
CID 42860568
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylacetamide
CID 46058186

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide (CID 42860424) is 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide is Cc1ccc(C2c3cc(OCC(=O)N(C)C(C)C)ccc3CCN2C(=O)C2CCCC2)cc1.
What is the InChIKey of 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
The InChIKey is QIBRAOUALBUNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-19(2)29(4)26(31)18-33-24-14-13-21-15-16-30(28(32)23-7-5-6-8-23)27(25(21)17-24)22-11-9-20(3)10-12-22/h9-14,17,19,23,27H,5-8,15-16,18H2,1-4H3.
What are the key properties of 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide?
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide has a molecular weight of 448.61 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide is sourced from PubChem (CID 42860424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).