3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid

C22H25N3O3 — CID 18943624

IUPAC3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc3c(c2)CCNC3)CC1c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C22H25N3O3/c1-24-20(16-5-2-15(3-6-16)4-9-21(26)27)14-25(22(24)28)19-8-7-18-13-23-11-10-17(18)12-19/h2-3,5-8,12,20,23H,4,9-11,13-14H2,1H3,(H,26,27)
InChIKeyYAWPVBZBGCMSPA-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds5

About 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid

3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid (PubChem CID 18943624) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid
PubChem CID18943624
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid
SMILESCN1C(=O)N(c2ccc3c(c2)CCNC3)CC1c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C22H25N3O3/c1-24-20(16-5-2-15(3-6-16)4-9-21(26)27)14-25(22(24)28)19-8-7-18-13-23-11-10-17(18)12-19/h2-3,5-8,12,20,23H,4,9-11,13-14H2,1H3,(H,26,27)
InChIKeyYAWPVBZBGCMSPA-UHFFFAOYSA-N
XLogP2.96
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid (CID 18943624) is 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid is CN1C(=O)N(c2ccc3c(c2)CCNC3)CC1c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid?
The InChIKey is YAWPVBZBGCMSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-24-20(16-5-2-15(3-6-16)4-9-21(26)27)14-25(22(24)28)19-8-7-18-13-23-11-10-17(18)12-19/h2-3,5-8,12,20,23H,4,9-11,13-14H2,1H3,(H,26,27).
What are the key properties of 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid?
3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid has a molecular weight of 379.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methyl-2-oxo-1-(1,2,3,4-tetrahydroisoquinolin-6-yl)imidazolidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 18943624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).