5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid

C27H40N2O5 — CID 166771231

IUPAC5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid
SMILESCCN(c1cc(OC2CC(N3CC(C)OC(C)C3)C2)cc(C(=O)O)c1C)C1CC2CCC(C1)O2
InChIInChI=1S/C27H40N2O5/c1-5-29(20-10-21-6-7-22(11-20)33-21)26-13-24(12-25(18(26)4)27(30)31)34-23-8-19(9-23)28-14-16(2)32-17(3)15-28/h12-13,16-17,19-23H,5-11,14-15H2,1-4H3,(H,30,31)
InChIKeyGJVZLVHHLQUQJG-UHFFFAOYSA-N
MW472.63 g/mol
LogP4.25
Rot. Bonds7

About 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid

5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid (PubChem CID 166771231) has the molecular formula C27H40N2O5 and a molecular weight of 472.63 g/mol. Its IUPAC name is 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid
PubChem CID166771231
Molecular FormulaC27H40N2O5
Molecular Weight472.63 g/mol
Exact Mass472.29
IUPAC Name5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid
SMILESCCN(c1cc(OC2CC(N3CC(C)OC(C)C3)C2)cc(C(=O)O)c1C)C1CC2CCC(C1)O2
InChIInChI=1S/C27H40N2O5/c1-5-29(20-10-21-6-7-22(11-20)33-21)26-13-24(12-25(18(26)4)27(30)31)34-23-8-19(9-23)28-14-16(2)32-17(3)15-28/h12-13,16-17,19-23H,5-11,14-15H2,1-4H3,(H,30,31)
InChIKeyGJVZLVHHLQUQJG-UHFFFAOYSA-N
XLogP4.25
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid (CID 166771231) is 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid is CCN(c1cc(OC2CC(N3CC(C)OC(C)C3)C2)cc(C(=O)O)c1C)C1CC2CCC(C1)O2.
What is the InChIKey of 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid?
The InChIKey is GJVZLVHHLQUQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5/c1-5-29(20-10-21-6-7-22(11-20)33-21)26-13-24(12-25(18(26)4)27(30)31)34-23-8-19(9-23)28-14-16(2)32-17(3)15-28/h12-13,16-17,19-23H,5-11,14-15H2,1-4H3,(H,30,31).
What are the key properties of 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid?
5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid has a molecular weight of 472.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,6-dimethylmorpholin-4-yl)cyclobutyl]oxy-3-[ethyl(8-oxabicyclo[3.2.1]octan-3-yl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 166771231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).