methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate

C15H14N2O3 — CID 168695069

IUPACmethyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc3ccncc23)C1
InChIInChI=1S/C15H14N2O3/c1-20-15(19)11-7-14(18)17(9-11)13-4-2-3-10-5-6-16-8-12(10)13/h2-6,8,11H,7,9H2,1H3
InChIKeyKHYVTWFTQFSQFR-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.76
Rot. Bonds2

About methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate

methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695069) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
PubChem CID168695069
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Namemethyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc3ccncc23)C1
InChIInChI=1S/C15H14N2O3/c1-20-15(19)11-7-14(18)17(9-11)13-4-2-3-10-5-6-16-8-12(10)13/h2-6,8,11H,7,9H2,1H3
InChIKeyKHYVTWFTQFSQFR-UHFFFAOYSA-N
XLogP1.76
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methyl-4-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168693768
4-chloro-1-isoquinolin-8-ylpyrrolidin-2-one
CID 168689587
methyl 5-oxo-1-pyridin-3-ylpyrrolidine-3-carboxylate
CID 50873886
ethyl 3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)pyridine-4-carboxylate
CID 168693143
methyl 5-oxo-1-pyridin-4-ylpyrrolidine-3-carboxylate
CID 168695333
1-isoquinolin-8-yl-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671941
methyl 1-(2-iodo-3-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168695320
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
(3S)-1-naphthalen-1-yl-5-oxo-N-pyridin-3-ylpyrrolidine-3-carboxamide
CID 26817291

Frequently Asked Questions

What is the IUPAC name of methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate (CID 168695069) is methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc3ccncc23)C1.
What is the InChIKey of methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KHYVTWFTQFSQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-20-15(19)11-7-14(18)17(9-11)13-4-2-3-10-5-6-16-8-12(10)13/h2-6,8,11H,7,9H2,1H3.
What are the key properties of methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate?
methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 270.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-isoquinolin-8-yl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).