(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide

C29H32N2O3 — CID 92994348

IUPAC(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(C)=O)CC2)C(=O)NCc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-4-27(29(33)30-19-22-10-6-5-7-11-22)34-25-14-13-23-15-16-31(21(3)32)28(26(23)18-25)24-12-8-9-20(2)17-24/h5-14,17-18,27-28H,4,15-16,19H2,1-3H3,(H,30,33)/t27-,28+/m1/s1
InChIKeyGLDXUWXESYXIGK-IZLXSDGUSA-N
MW456.59 g/mol
LogP4.96
Rot. Bonds7

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

(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide (PubChem CID 92994348) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
PubChem CID92994348
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(C)=O)CC2)C(=O)NCc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-4-27(29(33)30-19-22-10-6-5-7-11-22)34-25-14-13-23-15-16-31(21(3)32)28(26(23)18-25)24-12-8-9-20(2)17-24/h5-14,17-18,27-28H,4,15-16,19H2,1-3H3,(H,30,33)/t27-,28+/m1/s1
InChIKeyGLDXUWXESYXIGK-IZLXSDGUSA-N
XLogP4.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-benzyl-2-[[(1S)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92994576
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-[(3-fluorophenyl)methyl]butanamide
CID 93335923
N-[(3-methylphenyl)methyl]-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46041801
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335679
(2R)-2-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93335677
(2S)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985333
(2R)-N-[(4-fluorophenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93333929
N-[(4-fluorophenyl)methyl]-2-[(1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]butanamide
CID 71955603
(2R)-2-[[(1R)-2-(cyclopropanecarbonyl)-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-prop-2-enylbutanamide
CID 93336913
(2S)-N-[(3-fluorophenyl)methyl]-2-[[(1R)-2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 92985362
2-[(2-benzoyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(pyridin-4-ylmethyl)butanamide
CID 42859830
(2R)-N-[(3-methylphenyl)methyl]-2-[[(1R)-2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propanamide
CID 93335966

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide?
The IUPAC name of (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide (CID 92994348) is (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide.
What is the SMILES notation for (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide?
The canonical SMILES for (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@H](c1cccc(C)c1)N(C(C)=O)CC2)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide?
The InChIKey is GLDXUWXESYXIGK-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-4-27(29(33)30-19-22-10-6-5-7-11-22)34-25-14-13-23-15-16-31(21(3)32)28(26(23)18-25)24-12-8-9-20(2)17-24/h5-14,17-18,27-28H,4,15-16,19H2,1-3H3,(H,30,33)/t27-,28+/m1/s1.
What are the key properties of (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide?
(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide has a molecular weight of 456.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide is sourced from PubChem (CID 92994348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).