propyl isoquinoline-3-carboxylate

C13H13NO2 — CID 162715167

IUPACpropyl isoquinoline-3-carboxylate
SMILESCCCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C13H13NO2/c1-2-7-16-13(15)12-8-10-5-3-4-6-11(10)9-14-12/h3-6,8-9H,2,7H2,1H3
InChIKeyFRRCRSVPHQOWOT-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.80
Rot. Bonds3

About propyl isoquinoline-3-carboxylate

propyl isoquinoline-3-carboxylate (PubChem CID 162715167) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is propyl isoquinoline-3-carboxylate.

Molecular Properties

Compound Namepropyl isoquinoline-3-carboxylate
PubChem CID162715167
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namepropyl isoquinoline-3-carboxylate
SMILESCCCOC(=O)c1cc2ccccc2cn1
InChIInChI=1S/C13H13NO2/c1-2-7-16-13(15)12-8-10-5-3-4-6-11(10)9-14-12/h3-6,8-9H,2,7H2,1H3
InChIKeyFRRCRSVPHQOWOT-UHFFFAOYSA-N
XLogP2.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propyl cinnoline-3-carboxylate
CID 142670982
ethane;methyl isoquinoline-3-carboxylate
CID 123724655
dipropyl tetracene-2,3-dicarboxylate
CID 132917219
(3-methylpyrrolidin-1-yl)methyl isoquinoline-3-carboxylate
CID 127256928
ethyl 6-fluoroisoquinoline-3-carboxylate
CID 73012991
2-phenylethyl 6,7-dihydroxyisoquinoline-3-carboxylate
CID 135493881
1,2,2-trifluoroethyl isoquinoline-3-carboxylate
CID 68871944
isoquinoline-3-carboxylic acid;rhenium
CID 59015469
2-propoxyethyl 1-chloroisoquinoline-3-carboxylate
CID 63840321
ethyl 7-(bromomethoxy)isoquinoline-3-carboxylate
CID 155092531
ethyl 5-methoxyisoquinoline-3-carboxylate
CID 131699571
butyl 2-thiophen-2-ylthieno[2,3-c]pyridine-5-carboxylate
CID 71251659

Frequently Asked Questions

What is the IUPAC name of propyl isoquinoline-3-carboxylate?
The IUPAC name of propyl isoquinoline-3-carboxylate (CID 162715167) is propyl isoquinoline-3-carboxylate.
What is the SMILES notation for propyl isoquinoline-3-carboxylate?
The canonical SMILES for propyl isoquinoline-3-carboxylate is CCCOC(=O)c1cc2ccccc2cn1.
What is the InChIKey of propyl isoquinoline-3-carboxylate?
The InChIKey is FRRCRSVPHQOWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-7-16-13(15)12-8-10-5-3-4-6-11(10)9-14-12/h3-6,8-9H,2,7H2,1H3.
What are the key properties of propyl isoquinoline-3-carboxylate?
propyl isoquinoline-3-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl isoquinoline-3-carboxylate is sourced from PubChem (CID 162715167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).