1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid

C14H14N2O2 — CID 43343329

IUPAC1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(N2CCCC2)n1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-9-10-5-1-2-6-11(10)13(15-12)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2,(H,17,18)
InChIKeyRCGLDQXZCVAWPJ-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.53
Rot. Bonds2

About 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid

1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid (PubChem CID 43343329) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
PubChem CID43343329
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2ccccc2c(N2CCCC2)n1
InChIInChI=1S/C14H14N2O2/c17-14(18)12-9-10-5-1-2-6-11(10)13(15-12)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2,(H,17,18)
InChIKeyRCGLDQXZCVAWPJ-UHFFFAOYSA-N
XLogP2.53
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid?
The IUPAC name of 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid (CID 43343329) is 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid is O=C(O)c1cc2ccccc2c(N2CCCC2)n1.
What is the InChIKey of 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid?
The InChIKey is RCGLDQXZCVAWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)12-9-10-5-1-2-6-11(10)13(15-12)16-7-3-4-8-16/h1-2,5-6,9H,3-4,7-8H2,(H,17,18).
What are the key properties of 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid?
1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid has a molecular weight of 242.28 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-ylisoquinoline-3-carboxylic acid is sourced from PubChem (CID 43343329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).