2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid

C16H17BrN2O2 — CID 106536221

IUPAC2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid
SMILESO=C(O)CC1(Nc2nccc3c(Br)cccc23)CCCC1
InChIInChI=1S/C16H17BrN2O2/c17-13-5-3-4-12-11(13)6-9-18-15(12)19-16(10-14(20)21)7-1-2-8-16/h3-6,9H,1-2,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyJIBOSPHGKSRGTJ-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.20
Rot. Bonds4

About 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid

2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid (PubChem CID 106536221) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid
PubChem CID106536221
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid
SMILESO=C(O)CC1(Nc2nccc3c(Br)cccc23)CCCC1
InChIInChI=1S/C16H17BrN2O2/c17-13-5-3-4-12-11(13)6-9-18-15(12)19-16(10-14(20)21)7-1-2-8-16/h3-6,9H,1-2,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyJIBOSPHGKSRGTJ-UHFFFAOYSA-N
XLogP4.20
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(aminomethyl)cyclobutyl]-5-bromoisoquinolin-1-amine
CID 106543596
N-[1-(aminomethyl)-3-methylcyclohexyl]-5-bromoisoquinolin-1-amine
CID 106543360
2-[1-[(3-cyano-2-pyridinyl)amino]cyclohexyl]acetic acid
CID 64700995
2-[1-(pyrazolo[1,5-a]pyrazin-4-ylamino)cyclopentyl]acetic acid
CID 104729585
2-[1-[(3-methoxycarbonyl-2-pyridinyl)amino]cyclopentyl]acetic acid
CID 64700190
2-[1-(pyrimidin-2-ylamino)cyclohexyl]acetic acid
CID 64701184
2-[1-[(3-carbamoylpyrazin-2-yl)amino]cyclohexyl]acetic acid
CID 64702363
2-[1-[(3-nitro-2-pyridinyl)amino]cyclobutyl]acetic acid
CID 79846545
2-[1-(3-bromo-2-carbamoylanilino)cyclobutyl]acetic acid
CID 114880275
2-[(5-bromoisoquinolin-1-yl)amino]butanoic acid
CID 106535952
2-[1-[(6-methylthieno[2,3-d]pyrimidin-4-yl)amino]cyclopentyl]acetic acid
CID 64700972
2-[1-[(1-methylimidazo[4,5-c]pyridin-4-yl)amino]cyclobutyl]acetic acid
CID 103385131

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid (CID 106536221) is 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid is O=C(O)CC1(Nc2nccc3c(Br)cccc23)CCCC1.
What is the InChIKey of 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid?
The InChIKey is JIBOSPHGKSRGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-13-5-3-4-12-11(13)6-9-18-15(12)19-16(10-14(20)21)7-1-2-8-16/h3-6,9H,1-2,7-8,10H2,(H,18,19)(H,20,21).
What are the key properties of 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid?
2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid has a molecular weight of 349.23 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-bromoisoquinolin-1-yl)amino]cyclopentyl]acetic acid is sourced from PubChem (CID 106536221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).