(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide

C27H30N2O2 — CID 92985264

IUPAC(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1)CC2
InChIInChI=1S/C27H30N2O2/c1-3-28-27(30)20(2)31-24-15-14-22-16-17-29(19-21-10-6-4-7-11-21)26(25(22)18-24)23-12-8-5-9-13-23/h4-15,18,20,26H,3,16-17,19H2,1-2H3,(H,28,30)/t20-,26+/m0/s1
InChIKeyMIZVBTIPDSXVGS-RXFWQSSRSA-N
MW414.55 g/mol
LogP4.74
Rot. Bonds7

About (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide

(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide (PubChem CID 92985264) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
PubChem CID92985264
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
SMILESCCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1)CC2
InChIInChI=1S/C27H30N2O2/c1-3-28-27(30)20(2)31-24-15-14-22-16-17-29(19-21-10-6-4-7-11-21)26(25(22)18-24)23-12-8-5-9-13-23/h4-15,18,20,26H,3,16-17,19H2,1-2H3,(H,28,30)/t20-,26+/m0/s1
InChIKeyMIZVBTIPDSXVGS-RXFWQSSRSA-N
XLogP4.74
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92985263
(2S)-2-[[(1S)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)propanamide
CID 92985371
(2R)-N-benzyl-2-[[(1S)-2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984366
N-(2-methoxyethyl)-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849833
(2S)-N-[2-(dimethylamino)ethyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 92984884
N-[(4-fluorophenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 46041821
N-(3-methylbutyl)-2-[[2-[(2-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849841
2-[[2-[(4-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 42849811
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46041801
N,N-diethyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42849836
N-benzyl-2-[[2-(cyclopropanecarbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 42859846
(2S)-2-[[(1S)-2-benzoyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide
CID 92994448

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
The IUPAC name of (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide (CID 92985264) is (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide.
What is the SMILES notation for (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
The canonical SMILES for (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide is CCNC(=O)[C@H](C)Oc1ccc2c(c1)[C@@H](c1ccccc1)N(Cc1ccccc1)CC2.
What is the InChIKey of (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
The InChIKey is MIZVBTIPDSXVGS-RXFWQSSRSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-3-28-27(30)20(2)31-24-15-14-22-16-17-29(19-21-10-6-4-7-11-21)26(25(22)18-24)23-12-8-5-9-13-23/h4-15,18,20,26H,3,16-17,19H2,1-2H3,(H,28,30)/t20-,26+/m0/s1.
What are the key properties of (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide?
(2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide has a molecular weight of 414.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-ethylpropanamide is sourced from PubChem (CID 92985264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).