4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C27H26F3N3O5 — CID 86766066

IUPAC4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2cnc(C(F)(F)F)cc12
InChIInChI=1S/C27H26F3N3O5/c1-2-37-22-12-17(11-19-14-31-23(13-21(19)22)27(28,29)30)15-32-9-7-26(8-10-32)16-33(25(36)38-26)20-5-3-18(4-6-20)24(34)35/h3-6,11-14H,2,7-10,15-16H2,1H3,(H,34,35)
InChIKeyACKMGEPOXULCMP-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.34
Rot. Bonds6

About 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766066) has the molecular formula C27H26F3N3O5 and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766066
Molecular FormulaC27H26F3N3O5
Molecular Weight529.52 g/mol
Exact Mass529.18
IUPAC Name4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESCCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2cnc(C(F)(F)F)cc12
InChIInChI=1S/C27H26F3N3O5/c1-2-37-22-12-17(11-19-14-31-23(13-21(19)22)27(28,29)30)15-32-9-7-26(8-10-32)16-33(25(36)38-26)20-5-3-18(4-6-20)24(34)35/h3-6,11-14H,2,7-10,15-16H2,1H3,(H,34,35)
InChIKeyACKMGEPOXULCMP-UHFFFAOYSA-N
XLogP5.34
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766066) is 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is CCOc1cc(CN2CCC3(CC2)CN(c2ccc(C(=O)O)cc2)C(=O)O3)cc2cnc(C(F)(F)F)cc12.
What is the InChIKey of 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is ACKMGEPOXULCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O5/c1-2-37-22-12-17(11-19-14-31-23(13-21(19)22)27(28,29)30)15-32-9-7-26(8-10-32)16-33(25(36)38-26)20-5-3-18(4-6-20)24(34)35/h3-6,11-14H,2,7-10,15-16H2,1H3,(H,34,35).
What are the key properties of 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 529.52 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[5-ethoxy-3-(trifluoromethyl)isoquinolin-7-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).