3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

C16H20N2O2 — CID 10378544

IUPAC3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3CC[C@@H](O)C3)cc12
InChIInChI=1S/C16H20N2O2/c1-11-3-2-4-14-15(11)9-12(17-16(14)20)5-7-18-8-6-13(19)10-18/h2-4,9,13,19H,5-8,10H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeyLIENERAPGZENEN-CYBMUJFWSA-N
MW272.35 g/mol
LogP1.45
Rot. Bonds3

About 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one

3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 10378544) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID10378544
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3CC[C@@H](O)C3)cc12
InChIInChI=1S/C16H20N2O2/c1-11-3-2-4-14-15(11)9-12(17-16(14)20)5-7-18-8-6-13(19)10-18/h2-4,9,13,19H,5-8,10H2,1H3,(H,17,20)/t13-/m1/s1
InChIKeyLIENERAPGZENEN-CYBMUJFWSA-N
XLogP1.45
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (CID 10378544) is 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CCN3CC[C@@H](O)C3)cc12.
What is the InChIKey of 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is LIENERAPGZENEN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11-3-2-4-14-15(11)9-12(17-16(14)20)5-7-18-8-6-13(19)10-18/h2-4,9,13,19H,5-8,10H2,1H3,(H,17,20)/t13-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 10378544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).