3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid

C23H31N3O4 — CID 54518790

IUPAC3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
SMILESCN1CCc2ccc(-n3cc(O)n(C4CCC(CCC(=O)O)CC4)c3=O)cc2CC1
InChIInChI=1S/C23H31N3O4/c1-24-12-10-17-5-8-20(14-18(17)11-13-24)25-15-21(27)26(23(25)30)19-6-2-16(3-7-19)4-9-22(28)29/h5,8,14-16,19,27H,2-4,6-7,9-13H2,1H3,(H,28,29)
InChIKeyYOHILLDDSDLNBO-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.97
Rot. Bonds5

About 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid

3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid (PubChem CID 54518790) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
PubChem CID54518790
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid
SMILESCN1CCc2ccc(-n3cc(O)n(C4CCC(CCC(=O)O)CC4)c3=O)cc2CC1
InChIInChI=1S/C23H31N3O4/c1-24-12-10-17-5-8-20(14-18(17)11-13-24)25-15-21(27)26(23(25)30)19-6-2-16(3-7-19)4-9-22(28)29/h5,8,14-16,19,27H,2-4,6-7,9-13H2,1H3,(H,28,29)
InChIKeyYOHILLDDSDLNBO-UHFFFAOYSA-N
XLogP2.97
TPSA87.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid?
The IUPAC name of 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid (CID 54518790) is 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid?
The canonical SMILES for 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid is CN1CCc2ccc(-n3cc(O)n(C4CCC(CCC(=O)O)CC4)c3=O)cc2CC1.
What is the InChIKey of 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid?
The InChIKey is YOHILLDDSDLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-24-12-10-17-5-8-20(14-18(17)11-13-24)25-15-21(27)26(23(25)30)19-6-2-16(3-7-19)4-9-22(28)29/h5,8,14-16,19,27H,2-4,6-7,9-13H2,1H3,(H,28,29).
What are the key properties of 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid?
3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid has a molecular weight of 413.52 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-hydroxy-3-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoimidazol-1-yl]cyclohexyl]propanoic acid is sourced from PubChem (CID 54518790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).