(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid

C26H28FNO4 — CID 156880357

IUPAC(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(O[C@H]3CC(C(=O)O)C3(C)C)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C26H28FNO4/c1-13(2)23-22(15-6-9-20(27)14(3)10-15)17-8-7-16(29)11-18(17)24(28-23)32-21-12-19(25(30)31)26(21,4)5/h6-11,13,19,21,29H,12H2,1-5H3,(H,30,31)/t19?,21-/m0/s1
InChIKeyQQEWPLYPUADHIM-QWAKEFERSA-N
MW437.51 g/mol
LogP6.06
Rot. Bonds5

About (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid

(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 156880357) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID156880357
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)nc(O[C@H]3CC(C(=O)O)C3(C)C)c3cc(O)ccc23)ccc1F
InChIInChI=1S/C26H28FNO4/c1-13(2)23-22(15-6-9-20(27)14(3)10-15)17-8-7-16(29)11-18(17)24(28-23)32-21-12-19(25(30)31)26(21,4)5/h6-11,13,19,21,29H,12H2,1-5H3,(H,30,31)/t19?,21-/m0/s1
InChIKeyQQEWPLYPUADHIM-QWAKEFERSA-N
XLogP6.06
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 156880357) is (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid is Cc1cc(-c2c(C(C)C)nc(O[C@H]3CC(C(=O)O)C3(C)C)c3cc(O)ccc23)ccc1F.
What is the InChIKey of (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is QQEWPLYPUADHIM-QWAKEFERSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-13(2)23-22(15-6-9-20(27)14(3)10-15)17-8-7-16(29)11-18(17)24(28-23)32-21-12-19(25(30)31)26(21,4)5/h6-11,13,19,21,29H,12H2,1-5H3,(H,30,31)/t19?,21-/m0/s1.
What are the key properties of (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid?
(3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 437.51 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylisoquinolin-1-yl]oxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156880357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).