methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate

C20H20Cl2N2O3 — CID 1266317

IUPACmethyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-20(26)18(24-7-6-13-4-2-3-5-14(13)12-24)11-19(25)23-17-9-15(21)8-16(22)10-17/h2-5,8-10,18H,6-7,11-12H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyLHFPKCSLFHZBJD-GOSISDBHSA-N
MW407.30 g/mol
LogP3.92
Rot. Bonds5

About methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate

methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate (PubChem CID 1266317) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate
PubChem CID1266317
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Namemethyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate
SMILESCOC(=O)[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H20Cl2N2O3/c1-27-20(26)18(24-7-6-13-4-2-3-5-14(13)12-24)11-19(25)23-17-9-15(21)8-16(22)10-17/h2-5,8-10,18H,6-7,11-12H2,1H3,(H,23,25)/t18-/m1/s1
InChIKeyLHFPKCSLFHZBJD-GOSISDBHSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate with MolForge

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Related Compounds

methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528
methyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 112688849
N-(3,5-dichlorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 126213434
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetate
CID 42891094
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
N-(4-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2345538
N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 2545808
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetamide
CID 2448741
2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[hydroxy-[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphoryl]propanoic acid
CID 67375682
3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)butanehydrazide
CID 63573604

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate?
The IUPAC name of methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate (CID 1266317) is methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate.
What is the SMILES notation for methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate?
The canonical SMILES for methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate is COC(=O)[C@@H](CC(=O)Nc1cc(Cl)cc(Cl)c1)N1CCc2ccccc2C1.
What is the InChIKey of methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate?
The InChIKey is LHFPKCSLFHZBJD-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-27-20(26)18(24-7-6-13-4-2-3-5-14(13)12-24)11-19(25)23-17-9-15(21)8-16(22)10-17/h2-5,8-10,18H,6-7,11-12H2,1H3,(H,23,25)/t18-/m1/s1.
What are the key properties of methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate?
methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate has a molecular weight of 407.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-(3,5-dichloroanilino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanoate is sourced from PubChem (CID 1266317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).