4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid

C14H16N4O2 — CID 64622914

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid
SMILESNCC1CCN(c2c(C(=O)O)nnc3ccccc23)C1
InChIInChI=1S/C14H16N4O2/c15-7-9-5-6-18(8-9)13-10-3-1-2-4-11(10)16-17-12(13)14(19)20/h1-4,9H,5-8,15H2,(H,19,20)
InChIKeyXPVNXGIIHKPOBS-UHFFFAOYSA-N
MW272.31 g/mol
LogP1.11
Rot. Bonds3

About 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid

4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid (PubChem CID 64622914) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid
PubChem CID64622914
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid
SMILESNCC1CCN(c2c(C(=O)O)nnc3ccccc23)C1
InChIInChI=1S/C14H16N4O2/c15-7-9-5-6-18(8-9)13-10-3-1-2-4-11(10)16-17-12(13)14(19)20/h1-4,9H,5-8,15H2,(H,19,20)
InChIKeyXPVNXGIIHKPOBS-UHFFFAOYSA-N
XLogP1.11
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid (CID 64622914) is 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid is NCC1CCN(c2c(C(=O)O)nnc3ccccc23)C1.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid?
The InChIKey is XPVNXGIIHKPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-7-9-5-6-18(8-9)13-10-3-1-2-4-11(10)16-17-12(13)14(19)20/h1-4,9H,5-8,15H2,(H,19,20).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid?
4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid has a molecular weight of 272.31 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]cinnoline-3-carboxylic acid is sourced from PubChem (CID 64622914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).