sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate

C29H31F3N3NaO4S — CID 162335153

IUPACsodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)[O-])c2c1CCN(c1ccc(C(F)(F)F)cc1)C2.[Na+]
InChIInChI=1S/C29H32F3N3O4S.Na/c1-19-25(33-28(40-19)34-13-16-38-17-14-34)11-15-39-26-8-2-20(3-9-27(36)37)24-18-35(12-10-23(24)26)22-6-4-21(5-7-22)29(30,31)32;/h2,4-8H,3,9-18H2,1H3,(H,36,37);/q;+1/p-1
InChIKeyWBHRAEINHUHLDC-UHFFFAOYSA-M
MW597.64 g/mol
LogP1.18
Rot. Bonds9

About sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate

sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate (PubChem CID 162335153) has the molecular formula C29H31F3N3NaO4S and a molecular weight of 597.64 g/mol. Its IUPAC name is sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate.

Molecular Properties

Compound Namesodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate
PubChem CID162335153
Molecular FormulaC29H31F3N3NaO4S
Molecular Weight597.64 g/mol
Exact Mass597.19
IUPAC Namesodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate
SMILESCc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)[O-])c2c1CCN(c1ccc(C(F)(F)F)cc1)C2.[Na+]
InChIInChI=1S/C29H32F3N3O4S.Na/c1-19-25(33-28(40-19)34-13-16-38-17-14-34)11-15-39-26-8-2-20(3-9-27(36)37)24-18-35(12-10-23(24)26)22-6-4-21(5-7-22)29(30,31)32;/h2,4-8H,3,9-18H2,1H3,(H,36,37);/q;+1/p-1
InChIKeyWBHRAEINHUHLDC-UHFFFAOYSA-M
XLogP1.18
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.64
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate?
The IUPAC name of sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate (CID 162335153) is sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate.
What is the SMILES notation for sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate?
The canonical SMILES for sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate is Cc1sc(N2CCOCC2)nc1CCOc1ccc(CCC(=O)[O-])c2c1CCN(c1ccc(C(F)(F)F)cc1)C2.[Na+].
What is the InChIKey of sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate?
The InChIKey is WBHRAEINHUHLDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32F3N3O4S.Na/c1-19-25(33-28(40-19)34-13-16-38-17-14-34)11-15-39-26-8-2-20(3-9-27(36)37)24-18-35(12-10-23(24)26)22-6-4-21(5-7-22)29(30,31)32;/h2,4-8H,3,9-18H2,1H3,(H,36,37);/q;+1/p-1.
What are the key properties of sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate?
sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate has a molecular weight of 597.64 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoate is sourced from PubChem (CID 162335153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).