4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid

C24H19ClN2O3 — CID 125468852

IUPAC4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1nccc2cccc(Oc3ccccc3Cl)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19ClN2O3/c1-15(16-9-11-18(12-10-16)24(28)29)27-23-22-17(13-14-26-23)5-4-8-21(22)30-20-7-3-2-6-19(20)25/h2-15H,1H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyYBCKKIFBEOFZFW-HNNXBMFYSA-N
MW418.88 g/mol
LogP6.55
Rot. Bonds6

About 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid

4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid (PubChem CID 125468852) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
PubChem CID125468852
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
SMILESC[C@H](Nc1nccc2cccc(Oc3ccccc3Cl)c12)c1ccc(C(=O)O)cc1
InChIInChI=1S/C24H19ClN2O3/c1-15(16-9-11-18(12-10-16)24(28)29)27-23-22-17(13-14-26-23)5-4-8-21(22)30-20-7-3-2-6-19(20)25/h2-15H,1H3,(H,26,27)(H,28,29)/t15-/m0/s1
InChIKeyYBCKKIFBEOFZFW-HNNXBMFYSA-N
XLogP6.55
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

4-[(1R)-1-[[8-(4-fluorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid
CID 118887997
methyl 4-[(1S)-1-[[8-(4-methoxyphenoxy)isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887981
methyl 4-[(1S)-1-[[8-(2-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888165
4-[1-[[8-[4-fluoro-2-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013892
4-[(1S)-1-[[4-chloro-8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013893
methyl 4-[(1S)-1-[[8-[(3-chlorophenyl)methyl]isoquinolin-1-yl]amino]ethyl]benzoate
CID 118887970
methyl 4-[(1S)-1-[[8-(3-chloro-4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888158
2-[4-[(1S)-1-[[8-(4-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]phenyl]-2-methylpropanoic acid
CID 118888191
methyl 4-[(1S)-1-[[8-(2-fluoro-4-methoxyphenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 118888106
4-[(1S)-1-[[5-cyclopropyl-8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 145013902
methyl 4-[(1S)-1-[[5-chloro-8-[3-(trifluoromethyl)phenoxy]-2,7-naphthyridin-1-yl]amino]ethyl]benzoate
CID 145013813
2-fluoro-4-[1-[[8-(3-fluorophenoxy)-2,7-naphthyridin-1-yl]amino]ethyl]benzoic acid
CID 118888176

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid (CID 125468852) is 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid is C[C@H](Nc1nccc2cccc(Oc3ccccc3Cl)c12)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
The InChIKey is YBCKKIFBEOFZFW-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c1-15(16-9-11-18(12-10-16)24(28)29)27-23-22-17(13-14-26-23)5-4-8-21(22)30-20-7-3-2-6-19(20)25/h2-15H,1H3,(H,26,27)(H,28,29)/t15-/m0/s1.
What are the key properties of 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid has a molecular weight of 418.88 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[8-(2-chlorophenoxy)isoquinolin-1-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 125468852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).