6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one

C13H16N2O2 — CID 123142168

IUPAC6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c1=CCC(OC1CCNC1)C=2
InChIInChI=1S/C13H16N2O2/c16-13-12-2-1-10(7-9(12)3-6-15-13)17-11-4-5-14-8-11/h2-3,6-7,10-11,14H,1,4-5,8H2,(H,15,16)
InChIKeyFAYSQFWUAJDSIT-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.91
Rot. Bonds2

About 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one

6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one (PubChem CID 123142168) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one
PubChem CID123142168
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2c1=CCC(OC1CCNC1)C=2
InChIInChI=1S/C13H16N2O2/c16-13-12-2-1-10(7-9(12)3-6-15-13)17-11-4-5-14-8-11/h2-3,6-7,10-11,14H,1,4-5,8H2,(H,15,16)
InChIKeyFAYSQFWUAJDSIT-UHFFFAOYSA-N
XLogP-0.91
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one (CID 123142168) is 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one is O=c1[nH]ccc2c1=CCC(OC1CCNC1)C=2.
What is the InChIKey of 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one?
The InChIKey is FAYSQFWUAJDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-13-12-2-1-10(7-9(12)3-6-15-13)17-11-4-5-14-8-11/h2-3,6-7,10-11,14H,1,4-5,8H2,(H,15,16).
What are the key properties of 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one?
6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one has a molecular weight of 232.28 g/mol, XLogP of -0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrrolidin-3-yloxy-6,7-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 123142168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).