(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide

C21H23BrN2O3 — CID 71178647

IUPAC(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide
SMILESC[C@@H](NC(=O)[C@H](O)CC(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O3/c1-14(15-6-8-18(22)9-7-15)23-21(27)19(25)12-20(26)24-11-10-16-4-2-3-5-17(16)13-24/h2-9,14,19,25H,10-13H2,1H3,(H,23,27)/t14-,19-/m1/s1
InChIKeySPFWVTUMPXENCK-AUUYWEPGSA-N
MW431.33 g/mol
LogP2.96
Rot. Bonds5

About (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide

(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide (PubChem CID 71178647) has the molecular formula C21H23BrN2O3 and a molecular weight of 431.33 g/mol. Its IUPAC name is (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide.

Molecular Properties

Compound Name(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide
PubChem CID71178647
Molecular FormulaC21H23BrN2O3
Molecular Weight431.33 g/mol
Exact Mass430.09
IUPAC Name(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide
SMILESC[C@@H](NC(=O)[C@H](O)CC(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1
InChIInChI=1S/C21H23BrN2O3/c1-14(15-6-8-18(22)9-7-15)23-21(27)19(25)12-20(26)24-11-10-16-4-2-3-5-17(16)13-24/h2-9,14,19,25H,10-13H2,1H3,(H,23,27)/t14-,19-/m1/s1
InChIKeySPFWVTUMPXENCK-AUUYWEPGSA-N
XLogP2.96
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
CID 41244365
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dihydroxy-N-[1-[4-(4-hydroxyphenyl)phenyl]ethyl]-4-oxobutanamide
CID 23584992
[(1R)-1-(4-chlorophenyl)ethyl]-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]azanium
CID 8635570
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112797124
(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
N-(4-bromophenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113172957
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 111113728
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide?
The IUPAC name of (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide (CID 71178647) is (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide.
What is the SMILES notation for (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide?
The canonical SMILES for (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide is C[C@@H](NC(=O)[C@H](O)CC(=O)N1CCc2ccccc2C1)c1ccc(Br)cc1.
What is the InChIKey of (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide?
The InChIKey is SPFWVTUMPXENCK-AUUYWEPGSA-N. The full InChI is InChI=1S/C21H23BrN2O3/c1-14(15-6-8-18(22)9-7-15)23-21(27)19(25)12-20(26)24-11-10-16-4-2-3-5-17(16)13-24/h2-9,14,19,25H,10-13H2,1H3,(H,23,27)/t14-,19-/m1/s1.
What are the key properties of (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide?
(2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide has a molecular weight of 431.33 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxy-4-oxobutanamide is sourced from PubChem (CID 71178647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).