2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid

C16H18N2O3 — CID 81163793

IUPAC2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2cc3ccccc3c(=O)[nH]2)CCC1
InChIInChI=1S/C16H18N2O3/c19-14(20)9-16(6-3-7-16)10-17-13-8-11-4-1-2-5-12(11)15(21)18-13/h1-2,4-5,8H,3,6-7,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyVAUPSOMUVILXNL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.59
Rot. Bonds5

About 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid

2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid (PubChem CID 81163793) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid
PubChem CID81163793
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid
SMILESO=C(O)CC1(CNc2cc3ccccc3c(=O)[nH]2)CCC1
InChIInChI=1S/C16H18N2O3/c19-14(20)9-16(6-3-7-16)10-17-13-8-11-4-1-2-5-12(11)15(21)18-13/h1-2,4-5,8H,3,6-7,9-10H2,(H,19,20)(H2,17,18,21)
InChIKeyVAUPSOMUVILXNL-UHFFFAOYSA-N
XLogP2.59
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid?
The IUPAC name of 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid (CID 81163793) is 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid?
The canonical SMILES for 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid is O=C(O)CC1(CNc2cc3ccccc3c(=O)[nH]2)CCC1.
What is the InChIKey of 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid?
The InChIKey is VAUPSOMUVILXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-14(20)9-16(6-3-7-16)10-17-13-8-11-4-1-2-5-12(11)15(21)18-13/h1-2,4-5,8H,3,6-7,9-10H2,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid?
2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid has a molecular weight of 286.33 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1-oxo-2H-isoquinolin-3-yl)amino]methyl]cyclobutyl]acetic acid is sourced from PubChem (CID 81163793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).