8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid

C14H14N2O2 — CID 168515122

IUPAC8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCC2)c2cnccc12
InChIInChI=1S/C14H14N2O2/c17-14(18)11-3-4-13(16-7-1-2-8-16)12-9-15-6-5-10(11)12/h3-6,9H,1-2,7-8H2,(H,17,18)
InChIKeyGTFCQNUCICVVOB-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.53
Rot. Bonds2

About 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid

8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid (PubChem CID 168515122) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid
PubChem CID168515122
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid
SMILESO=C(O)c1ccc(N2CCCC2)c2cnccc12
InChIInChI=1S/C14H14N2O2/c17-14(18)11-3-4-13(16-7-1-2-8-16)12-9-15-6-5-10(11)12/h3-6,9H,1-2,7-8H2,(H,17,18)
InChIKeyGTFCQNUCICVVOB-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 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid?
The IUPAC name of 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid (CID 168515122) is 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid.
What is the SMILES notation for 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid?
The canonical SMILES for 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid is O=C(O)c1ccc(N2CCCC2)c2cnccc12.
What is the InChIKey of 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid?
The InChIKey is GTFCQNUCICVVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c17-14(18)11-3-4-13(16-7-1-2-8-16)12-9-15-6-5-10(11)12/h3-6,9H,1-2,7-8H2,(H,17,18).
What are the key properties of 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid?
8-pyrrolidin-1-ylisoquinoline-5-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 8-pyrrolidin-1-ylisoquinoline-5-carboxylic acid is sourced from PubChem (CID 168515122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).