methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate

C19H26N2O3 — CID 146076884

IUPACmethyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C19H26N2O3/c1-14(2)18(19(23)20-11-6-9-17(22)24-3)21-12-10-15-7-4-5-8-16(15)13-21/h4-9,14,18H,10-13H2,1-3H3,(H,20,23)/b9-6+
InChIKeyOAQWAEAKPQARJU-RMKNXTFCSA-N
MW330.43 g/mol
LogP1.91
Rot. Bonds6

About methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate

methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate (PubChem CID 146076884) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
PubChem CID146076884
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C(C)C)N1CCc2ccccc2C1
InChIInChI=1S/C19H26N2O3/c1-14(2)18(19(23)20-11-6-9-17(22)24-3)21-12-10-15-7-4-5-8-16(15)13-21/h4-9,14,18H,10-13H2,1-3H3,(H,20,23)/b9-6+
InChIKeyOAQWAEAKPQARJU-RMKNXTFCSA-N
XLogP1.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

N-(1-cyclopropylethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanamide
CID 47074865
1-(4-acetylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 56819927
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
methyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)prop-2-enoate
CID 79896178
(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]propanamide
CID 9248409
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2-methoxyethylamino)acetamide
CID 119868155

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate (CID 146076884) is methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C(C)C)N1CCc2ccccc2C1.
What is the InChIKey of methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate?
The InChIKey is OAQWAEAKPQARJU-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14(2)18(19(23)20-11-6-9-17(22)24-3)21-12-10-15-7-4-5-8-16(15)13-21/h4-9,14,18H,10-13H2,1-3H3,(H,20,23)/b9-6+.
What are the key properties of methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate?
methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate has a molecular weight of 330.43 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutanoyl]amino]but-2-enoate is sourced from PubChem (CID 146076884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).