(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid

C24H24N2O6 — CID 167498218

IUPAC(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(O[C@H](C)C(=O)N3CCOC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C24H24N2O6/c1-14-5-3-4-6-17(14)20-12-25-22(27)19-11-16(7-8-18(19)20)32-15(2)23(28)26-9-10-31-13-21(26)24(29)30/h3-8,11-12,15,21H,9-10,13H2,1-2H3,(H,25,27)(H,29,30)/t15-,21+/m1/s1
InChIKeyFUGDEONGXXQCPY-VFNWGFHPSA-N
MW436.46 g/mol
LogP2.58
Rot. Bonds5

About (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid

(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid (PubChem CID 167498218) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
PubChem CID167498218
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid
SMILESCc1ccccc1-c1c[nH]c(=O)c2cc(O[C@H](C)C(=O)N3CCOC[C@H]3C(=O)O)ccc12
InChIInChI=1S/C24H24N2O6/c1-14-5-3-4-6-17(14)20-12-25-22(27)19-11-16(7-8-18(19)20)32-15(2)23(28)26-9-10-31-13-21(26)24(29)30/h3-8,11-12,15,21H,9-10,13H2,1-2H3,(H,25,27)(H,29,30)/t15-,21+/m1/s1
InChIKeyFUGDEONGXXQCPY-VFNWGFHPSA-N
XLogP2.58
TPSA108.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid with MolForge

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Related Compounds

4-[2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid;ethane
CID 167498286
(2S)-4-[2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-2-carboxylic acid
CID 167498651
CID 167498460
CID 167498460
acetic acid;4-(2-methylphenyl)-7-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxy-2H-isoquinolin-1-one
CID 167498419
4-[2-(4-phenylphenoxy)propanoyl]morpholine-3-carboxylic acid
CID 119216684
4-(2-methylphenyl)-7-[1-(3-methylsulfonylpiperidin-1-yl)-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498518
(3S)-4-[(2S)-2-(3-fluorophenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513571
4-(2-chloro-4-fluorophenyl)-7-[1-[(3R)-3-(methoxymethyl)morpholin-4-yl]-1-oxopropan-2-yl]oxy-2H-isoquinolin-1-one
CID 167498388
4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498245
(3R)-4-[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]morpholine-3-carboxylic acid
CID 125133126
1-[(2R)-2-[[4-(2-chloro-4-fluorophenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]piperidine-4-carboxylic acid;5-(4-fluorophenyl)-1,2,3,4-tetrahydropyridine;4-(2-methylphenyl)-7-(1,1,1-trifluoropropan-2-yloxy)-2H-isoquinolin-1-one
CID 167498243
(3S)-4-[(2R)-2-(4-methoxyphenyl)propanoyl]morpholine-3-carboxylic acid
CID 125119447

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid (CID 167498218) is (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid is Cc1ccccc1-c1c[nH]c(=O)c2cc(O[C@H](C)C(=O)N3CCOC[C@H]3C(=O)O)ccc12.
What is the InChIKey of (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid?
The InChIKey is FUGDEONGXXQCPY-VFNWGFHPSA-N. The full InChI is InChI=1S/C24H24N2O6/c1-14-5-3-4-6-17(14)20-12-25-22(27)19-11-16(7-8-18(19)20)32-15(2)23(28)26-9-10-31-13-21(26)24(29)30/h3-8,11-12,15,21H,9-10,13H2,1-2H3,(H,25,27)(H,29,30)/t15-,21+/m1/s1.
What are the key properties of (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid?
(3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid has a molecular weight of 436.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-[[4-(2-methylphenyl)-1-oxo-2H-isoquinolin-7-yl]oxy]propanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 167498218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).