(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C27H36N2O4 — CID 93334108

IUPAC(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)NCCOC
InChIInChI=1S/C27H36N2O4/c1-5-24(27(31)28-14-16-32-4)33-22-12-11-20-13-15-29(25(30)17-19(2)3)26(23(20)18-22)21-9-7-6-8-10-21/h6-12,18-19,24,26H,5,13-17H2,1-4H3,(H,28,31)/t24-,26-/m0/s1
InChIKeyPLRUKOWPJKCJET-AHWVRZQESA-N
MW452.60 g/mol
LogP4.13
Rot. Bonds10

About (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93334108) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
PubChem CID93334108
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
SMILESCC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)NCCOC
InChIInChI=1S/C27H36N2O4/c1-5-24(27(31)28-14-16-32-4)33-22-12-11-20-13-15-29(25(30)17-19(2)3)26(23(20)18-22)21-9-7-6-8-10-21/h6-12,18-19,24,26H,5,13-17H2,1-4H3,(H,28,31)/t24-,26-/m0/s1
InChIKeyPLRUKOWPJKCJET-AHWVRZQESA-N
XLogP4.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propylbutanamide
CID 46057814
(2S)-2-[[(1R)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methylpropyl)butanamide
CID 93334296
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-phenylbutanamide
CID 93335513
(2S)-2-[[(1S)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 92988397
(2S)-2-[[(1S)-2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)butanamide
CID 92988503
2-[[2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 46057666
N-(2-methoxyethyl)-2-[[2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-1,3-thiazole-4-carboxamide
CID 46057454
2-[[2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 42860205
(2S)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334384
N-(4-methoxyphenyl)-2-[[2-(3-methylbutanoyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42859945
(2S)-2-[[(1R)-2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-methoxyethyl)butanamide
CID 92990234
(2R)-2-[[(1R)-1-(3-fluorophenyl)-2-(3-methylbutanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-propan-2-ylbutanamide
CID 93334385

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The IUPAC name of (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93334108) is (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.
What is the SMILES notation for (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The canonical SMILES for (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@H](c1ccccc1)N(C(=O)CC(C)C)CC2)C(=O)NCCOC.
What is the InChIKey of (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
The InChIKey is PLRUKOWPJKCJET-AHWVRZQESA-N. The full InChI is InChI=1S/C27H36N2O4/c1-5-24(27(31)28-14-16-32-4)33-22-12-11-20-13-15-29(25(30)17-19(2)3)26(23(20)18-22)21-9-7-6-8-10-21/h6-12,18-19,24,26H,5,13-17H2,1-4H3,(H,28,31)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?
(2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 452.60 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxyethyl)-2-[[(1S)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93334108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).