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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Related Compounds

5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxolan-3-yl)amino]-2-methylbenzamide
CID 146352142
2-chloro-5-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclobutyl]oxy-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]benzamide
CID 146351994
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
CID 146351654
5-[ethyl-[4-(3-methoxyazetidin-1-yl)cyclohexyl]amino]-4-methylthiophene-3-carboxylic acid
CID 126623920
2-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[3-(4-methylpiperidin-1-yl)cyclobutyl]oxybenzamide
CID 146309223
3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-5-[4-(2-methoxyethoxy)phenyl]-2-methylbenzoic acid
CID 90238093
2-(2,6-dimethyloxan-4-yl)oxy-4-methylbenzoic acid
CID 113369129
methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
CID 70873916
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-(2-ethoxy-3-pyridinyl)methanone
CID 70780005
methyl 3-[[(2R,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]-ethylamino]-5-(1,1-difluoropropyl)-2-methylbenzoate
CID 129108681
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 754225

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).