3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid

C16H17N3O2 — CID 81065563

IUPAC3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid
SMILESCCC(CNc1c(C#N)cnc2ccccc12)CC(=O)O
InChIInChI=1S/C16H17N3O2/c1-2-11(7-15(20)21)9-19-16-12(8-17)10-18-14-6-4-3-5-13(14)16/h3-6,10-11H,2,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQDFOMLIISDGSNN-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.02
Rot. Bonds6

About 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid

3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid (PubChem CID 81065563) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid
PubChem CID81065563
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid
SMILESCCC(CNc1c(C#N)cnc2ccccc12)CC(=O)O
InChIInChI=1S/C16H17N3O2/c1-2-11(7-15(20)21)9-19-16-12(8-17)10-18-14-6-4-3-5-13(14)16/h3-6,10-11H,2,7,9H2,1H3,(H,18,19)(H,20,21)
InChIKeyQDFOMLIISDGSNN-UHFFFAOYSA-N
XLogP3.02
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid?
The IUPAC name of 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid (CID 81065563) is 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid is CCC(CNc1c(C#N)cnc2ccccc12)CC(=O)O.
What is the InChIKey of 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid?
The InChIKey is QDFOMLIISDGSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-11(7-15(20)21)9-19-16-12(8-17)10-18-14-6-4-3-5-13(14)16/h3-6,10-11H,2,7,9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid?
3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-cyanoquinolin-4-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 81065563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).