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

C29H32N2O3 — CID 93291829

IUPAC(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(C)=O)CC2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-4-27(29(33)30(3)20-22-11-7-5-8-12-22)34-25-16-15-23-17-18-31(21(2)32)28(26(23)19-25)24-13-9-6-10-14-24/h5-16,19,27-28H,4,17-18,20H2,1-3H3/t27-,28-/m1/s1
InChIKeyMASWQEFFSHJPSH-VSGBNLITSA-N
MW456.59 g/mol
LogP5.00
Rot. Bonds7

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

(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide (PubChem CID 93291829) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
PubChem CID93291829
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide
SMILESCC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(C)=O)CC2)C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C29H32N2O3/c1-4-27(29(33)30(3)20-22-11-7-5-8-12-22)34-25-16-15-23-17-18-31(21(2)32)28(26(23)19-25)24-13-9-6-10-14-24/h5-16,19,27-28H,4,17-18,20H2,1-3H3/t27-,28-/m1/s1
InChIKeyMASWQEFFSHJPSH-VSGBNLITSA-N
XLogP5.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860626
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylpropanamide
CID 46058234
N-benzyl-N-methyl-2-[[2-[(3-methylphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 42849821
N-ethyl-N-methyl-2-[[2-(2-methylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 46058051
N-benzyl-2-[[2-[(2-fluorophenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylbutanamide
CID 42849817
5-[[(1S)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-benzyl-N-methylfuran-2-carboxamide
CID 93336753
(2S)-N-(furan-2-ylmethyl)-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
CID 93334992
(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
(2R)-2-[[(1S)-2-acetyl-1-(3-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzylbutanamide
CID 92994348
2-[[2-acetyl-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylacetamide
CID 42860433
2-[[1-(4-fluorophenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(furan-2-ylmethyl)-N-methylbutanamide
CID 42860502

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide?
The IUPAC name of (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide (CID 93291829) is (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide?
The canonical SMILES for (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide is CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(C)=O)CC2)C(=O)N(C)Cc1ccccc1.
What is the InChIKey of (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide?
The InChIKey is MASWQEFFSHJPSH-VSGBNLITSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-4-27(29(33)30(3)20-22-11-7-5-8-12-22)34-25-16-15-23-17-18-31(21(2)32)28(26(23)19-25)24-13-9-6-10-14-24/h5-16,19,27-28H,4,17-18,20H2,1-3H3/t27-,28-/m1/s1.
What are the key properties of (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide?
(2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide has a molecular weight of 456.59 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1R)-2-acetyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-benzyl-N-methylbutanamide is sourced from PubChem (CID 93291829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).