2-(1-cyclohexylisoquinolin-5-yl)propanoic acid

C18H21NO2 — CID 20533890

IUPAC2-(1-cyclohexylisoquinolin-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c(C3CCCCC3)nccc12
InChIInChI=1S/C18H21NO2/c1-12(18(20)21)14-8-5-9-16-15(14)10-11-19-17(16)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7H2,1H3,(H,20,21)
InChIKeyNTXVEBLEILQWEZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.47
Rot. Bonds3

About 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid

2-(1-cyclohexylisoquinolin-5-yl)propanoic acid (PubChem CID 20533890) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(1-cyclohexylisoquinolin-5-yl)propanoic acid
PubChem CID20533890
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name2-(1-cyclohexylisoquinolin-5-yl)propanoic acid
SMILESCC(C(=O)O)c1cccc2c(C3CCCCC3)nccc12
InChIInChI=1S/C18H21NO2/c1-12(18(20)21)14-8-5-9-16-15(14)10-11-19-17(16)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7H2,1H3,(H,20,21)
InChIKeyNTXVEBLEILQWEZ-UHFFFAOYSA-N
XLogP4.47
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Isoquinoline-5-carboxylic acid
CID 260936
(4-{[{3-[3-Benzyl-8-(Trifluoromethyl)Quinolin-4-yl]Phenyl}(Methyl)Amino]Methyl}Phenyl)Acetic Acid
CID 16090332
[4-({[3-(3-Benzyl-8-Methylquinolin-4-yl)Phenyl]Amino}Methyl)Phenyl]Acetic Acid
CID 16739344
2-{4-[({3-[3-Methyl-8-(trifluoromethyl)quinolin-4-yl]phenyl}amino)methyl]phenyl}acetic acid
CID 23648467
Isoquinoline-6-carboxylic acid
CID 22128831
2-(2-Methyl-4-phenylquinolin-3-yl)acetic acid
CID 2113303
3-[2-[3-[6-(2-Methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10096411
(Z)-7-Naphthalen-2-yl-7-pyridin-3-yl-hept-6-enoic acid
CID 13285830
8-Phenyl-8-pyridin-3-yl-oct-7-enoic acid
CID 13417259
(E)-8-phenyl-8-pyridin-3-yloct-7-enoic acid
CID 13417260
12-Phenyl-12-pyridin-3-yl-dodec-11-enoic acid
CID 13417266
(E)-12-phenyl-12-pyridin-3-yldodec-11-enoic acid
CID 13417267

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid?
The IUPAC name of 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid (CID 20533890) is 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid.
What is the SMILES notation for 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid?
The canonical SMILES for 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid is CC(C(=O)O)c1cccc2c(C3CCCCC3)nccc12.
What is the InChIKey of 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid?
The InChIKey is NTXVEBLEILQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-12(18(20)21)14-8-5-9-16-15(14)10-11-19-17(16)13-6-3-2-4-7-13/h5,8-13H,2-4,6-7H2,1H3,(H,20,21).
What are the key properties of 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid?
2-(1-cyclohexylisoquinolin-5-yl)propanoic acid has a molecular weight of 283.37 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylisoquinolin-5-yl)propanoic acid is sourced from PubChem (CID 20533890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).