3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid

C26H23FN2O2 — CID 170587901

IUPAC3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c(-c3ncc(CN4CC(F)C4)c4ccccc34)cccc12
InChIInChI=1S/C26H23FN2O2/c27-19-15-29(16-19)14-18-13-28-26(23-7-2-1-6-21(18)23)24-10-4-8-20-17(11-12-25(30)31)5-3-9-22(20)24/h1-10,13,19H,11-12,14-16H2,(H,30,31)
InChIKeySMPMKSLJPIWLTM-UHFFFAOYSA-N
MW414.48 g/mol
LogP5.23
Rot. Bonds6

About 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid

3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587901) has the molecular formula C26H23FN2O2 and a molecular weight of 414.48 g/mol. Its IUPAC name is 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587901
Molecular FormulaC26H23FN2O2
Molecular Weight414.48 g/mol
Exact Mass414.17
IUPAC Name3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1cccc2c(-c3ncc(CN4CC(F)C4)c4ccccc34)cccc12
InChIInChI=1S/C26H23FN2O2/c27-19-15-29(16-19)14-18-13-28-26(23-7-2-1-6-21(18)23)24-10-4-8-20-17(11-12-25(30)31)5-3-9-22(20)24/h1-10,13,19H,11-12,14-16H2,(H,30,31)
InChIKeySMPMKSLJPIWLTM-UHFFFAOYSA-N
XLogP5.23
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170587900
3-[5-[4-[(3,5-dimethylpiperazin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;N-methyl-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170587982
3-[5-[3-[(4-fluoropiperidin-1-yl)methyl]-2,6-dimethoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177031949
3-[5-[4-[(3-fluoropiperidin-1-yl)methyl]-2-methoxyphenyl]naphthalen-1-yl]propanoic acid
CID 177032355
(2S)-3-[5-[4-(3-azabicyclo[3.1.1]heptan-3-ylmethyl)isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170588339
(2S)-3-[5-[4-[2-[(3S)-3-fluoropiperidin-1-yl]ethyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 177291864
3-[4-(carboxymethyl)naphthalen-1-yl]propanoic acid
CID 118899420
(2S)-3-[5-[4-[[(3R,5S)-4-cyclopropyl-3,5-dimethylpiperazin-1-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
CID 170587461
3-quinolin-5-ylpropanoic acid
CID 81224223
3-[5-[5-[(dimethylamino)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid;1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carboxamide
CID 170588801
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
CID 177292137
2-[2-[[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methyl]phenyl]acetic acid
CID 113314722

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (CID 170587901) is 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is O=C(O)CCc1cccc2c(-c3ncc(CN4CC(F)C4)c4ccccc34)cccc12.
What is the InChIKey of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is SMPMKSLJPIWLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O2/c27-19-15-29(16-19)14-18-13-28-26(23-7-2-1-6-21(18)23)24-10-4-8-20-17(11-12-25(30)31)5-3-9-22(20)24/h1-10,13,19H,11-12,14-16H2,(H,30,31).
What are the key properties of 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 414.48 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(3-fluoroazetidin-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).