1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone

C16H18N2O3 — CID 144619719

IUPAC1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone
SMILESCOc1ccc2c(O[C@H]3CN[C@H](C(C)=O)C3)nccc2c1
InChIInChI=1S/C16H18N2O3/c1-10(19)15-8-13(9-18-15)21-16-14-4-3-12(20-2)7-11(14)5-6-17-16/h3-7,13,15,18H,8-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyQTWWWRSAXMNNGW-HIFRSBDPSA-N
MW286.33 g/mol
LogP1.94
Rot. Bonds4

About 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone

1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone (PubChem CID 144619719) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone
PubChem CID144619719
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone
SMILESCOc1ccc2c(O[C@H]3CN[C@H](C(C)=O)C3)nccc2c1
InChIInChI=1S/C16H18N2O3/c1-10(19)15-8-13(9-18-15)21-16-14-4-3-12(20-2)7-11(14)5-6-17-16/h3-7,13,15,18H,8-9H2,1-2H3/t13-,15+/m1/s1
InChIKeyQTWWWRSAXMNNGW-HIFRSBDPSA-N
XLogP1.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-N-[(2S)-1-(cyclopropylsulfonylamino)-2-(iodomethyl)-1-oxobutan-2-yl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 70298540
methyl (2S,4R)-4-(7-bromoisoquinolin-1-yl)oxypyrrolidine-2-carboxylate
CID 58001671
(6-methoxyisoquinolin-1-yl) hydrogen carbonate
CID 70843477
methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxypyrrolidine-2-carboxylate
CID 58428450
methyl (2S,4R)-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 71197098
methyl 4-[(2-bromo-4-pyridinyl)oxy]pyrrolidine-2-carboxylate
CID 23595486
1-(4-iodophenoxy)-6-methoxyisoquinoline
CID 106536960
6-methoxy-1-(piperidin-2-ylmethoxy)isoquinoline
CID 106542068
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
(4R)-1-[2-(cyclopentylcarbamoylamino)acetyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
CID 163757402
(2S)-3-hydroxy-2,3-dimethylbutanoic acid;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-1-[(2S)-3-hydroxy-2,3-dimethylbutanoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide;trans-(1R,2S)-N-cyclopropylsulfonyl-2-ethenyl-1-[2-[(2S)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]-2-oxoethyl]cyclopropane-1-carboxamide
CID 160645122
6-methoxy-N-(2-methylcyclopropyl)isoquinolin-1-amine
CID 106538375

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone (CID 144619719) is 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone is COc1ccc2c(O[C@H]3CN[C@H](C(C)=O)C3)nccc2c1.
What is the InChIKey of 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone?
The InChIKey is QTWWWRSAXMNNGW-HIFRSBDPSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10(19)15-8-13(9-18-15)21-16-14-4-3-12(20-2)7-11(14)5-6-17-16/h3-7,13,15,18H,8-9H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone?
1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone has a molecular weight of 286.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-2-yl]ethanone is sourced from PubChem (CID 144619719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).