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

C17H22N2O2 — CID 10424118

IUPAC3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3CO)cc12
InChIInChI=1S/C17H22N2O2/c1-12-4-2-6-15-16(12)10-13(18-17(15)21)7-9-19-8-3-5-14(19)11-20/h2,4,6,10,14,20H,3,5,7-9,11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyJIODGUURCXVIDC-CQSZACIVSA-N
MW286.38 g/mol
LogP1.84
Rot. Bonds4

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

3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 10424118) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID10424118
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3CO)cc12
InChIInChI=1S/C17H22N2O2/c1-12-4-2-6-15-16(12)10-13(18-17(15)21)7-9-19-8-3-5-14(19)11-20/h2,4,6,10,14,20H,3,5,7-9,11H2,1H3,(H,18,21)/t14-/m1/s1
InChIKeyJIODGUURCXVIDC-CQSZACIVSA-N
XLogP1.84
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one (CID 10424118) is 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CCN3CCC[C@@H]3CO)cc12.
What is the InChIKey of 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is JIODGUURCXVIDC-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-4-2-6-15-16(12)10-13(18-17(15)21)7-9-19-8-3-5-14(19)11-20/h2,4,6,10,14,20H,3,5,7-9,11H2,1H3,(H,18,21)/t14-/m1/s1.
What are the key properties of 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one?
3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 286.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 10424118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).