2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide

C29H30N2O3 — CID 93291509

IUPAC2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C29H30N2O3/c1-19-3-7-22(8-4-19)28-26-17-25(34-18-27(32)30-24-12-5-20(2)6-13-24)14-11-21(26)15-16-31(28)29(33)23-9-10-23/h3-8,11-14,17,23,28H,9-10,15-16,18H2,1-2H3,(H,30,32)/t28-/m0/s1
InChIKeyWHLGBXAHPMUCED-NDEPHWFRSA-N
MW454.57 g/mol
LogP5.21
Rot. Bonds6

About 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide

2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide (PubChem CID 93291509) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
PubChem CID93291509
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)cc1
InChIInChI=1S/C29H30N2O3/c1-19-3-7-22(8-4-19)28-26-17-25(34-18-27(32)30-24-12-5-20(2)6-13-24)14-11-21(26)15-16-31(28)29(33)23-9-10-23/h3-8,11-14,17,23,28H,9-10,15-16,18H2,1-2H3,(H,30,32)/t28-/m0/s1
InChIKeyWHLGBXAHPMUCED-NDEPHWFRSA-N
XLogP5.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylacetamide
CID 46058186
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)acetamide
CID 42859959
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46057689
N-(4-methylphenyl)-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 46059294
2-[[2-(cyclopentanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-fluorophenyl)acetamide
CID 46068716
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)propanamide
CID 93334640
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylacetamide
CID 46058005
2-[[(1R)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(4-fluorophenyl)methyl]acetamide
CID 93334963
2-[[2-(cyclopentanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 42860424
(2R)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-cyclopropylbutanamide
CID 93334355
N-(3-methylphenyl)-2-[[1-(3-methylphenyl)-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 42866825
(2S)-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 93291538

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide (CID 93291509) is 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)COc2ccc3c(c2)[C@H](c2ccc(C)cc2)N(C(=O)C2CC2)CC3)cc1.
What is the InChIKey of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide?
The InChIKey is WHLGBXAHPMUCED-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H30N2O3/c1-19-3-7-22(8-4-19)28-26-17-25(34-18-27(32)30-24-12-5-20(2)6-13-24)14-11-21(26)15-16-31(28)29(33)23-9-10-23/h3-8,11-14,17,23,28H,9-10,15-16,18H2,1-2H3,(H,30,32)/t28-/m0/s1.
What are the key properties of 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide?
2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide has a molecular weight of 454.57 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 93291509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).