(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid

C23H24FNO5 — CID 156880464

IUPAC(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid
SMILESCOCC(C)(C)c1nc(O[C@@H](C)C(=O)O)c2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO5/c1-13(22(27)28)30-21-18-11-16(26)9-10-17(18)19(14-5-7-15(24)8-6-14)20(25-21)23(2,3)12-29-4/h5-11,13,26H,12H2,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeyAESMDSCHQPTGEM-ZDUSSCGKSA-N
MW413.45 g/mol
LogP4.52
Rot. Bonds7

About (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid

(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid (PubChem CID 156880464) has the molecular formula C23H24FNO5 and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid
PubChem CID156880464
Molecular FormulaC23H24FNO5
Molecular Weight413.45 g/mol
Exact Mass413.16
IUPAC Name(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid
SMILESCOCC(C)(C)c1nc(O[C@@H](C)C(=O)O)c2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FNO5/c1-13(22(27)28)30-21-18-11-16(26)9-10-17(18)19(14-5-7-15(24)8-6-14)20(25-21)23(2,3)12-29-4/h5-11,13,26H,12H2,1-4H3,(H,27,28)/t13-/m0/s1
InChIKeyAESMDSCHQPTGEM-ZDUSSCGKSA-N
XLogP4.52
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[4-(4-fluorophenyl)-3-(1-methoxy-2-methylpropan-2-yl)-7-phenylmethoxyisoquinolin-1-yl]oxypropanoate
CID 156880021
2-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880161
(2R)-2-amino-2-[4-(4-fluorophenyl)-7-hydroxy-3-phenylisoquinolin-1-yl]oxyacetic acid
CID 156880489
(2R)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
CID 168754358
(2S)-3-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxypropan-2-yl)quinolin-2-yl]-2-methylpropanoic acid
CID 168754342
2-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxyacetic acid
CID 156879986
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxymethyl]cyclobutane-1-carboxylic acid
CID 166773195
2-[8-fluoro-4-(4-fluorophenyl)-7-phenylmethoxy-3-propan-2-ylisoquinolin-1-yl]oxypropanoic acid
CID 156880407
methyl 2-[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]-2-methylpropanoate
CID 175395950
(2S)-4-[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 168754403
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-[3-(dimethylamino)-4-(4-fluorophenyl)-7-methoxyisoquinolin-1-yl]oxyacetic acid
CID 156880383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid?
The IUPAC name of (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid (CID 156880464) is (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid is COCC(C)(C)c1nc(O[C@@H](C)C(=O)O)c2cc(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid?
The InChIKey is AESMDSCHQPTGEM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H24FNO5/c1-13(22(27)28)30-21-18-11-16(26)9-10-17(18)19(14-5-7-15(24)8-6-14)20(25-21)23(2,3)12-29-4/h5-11,13,26H,12H2,1-4H3,(H,27,28)/t13-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid?
(2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid has a molecular weight of 413.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-fluorophenyl)-7-hydroxy-3-(1-methoxy-2-methylpropan-2-yl)isoquinolin-1-yl]oxypropanoic acid is sourced from PubChem (CID 156880464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).