1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one

C14H16N2O2 — CID 90850306

IUPAC1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one
SMILESCn1c(O)c2ccc(N3CCCC3)cc2cc1=O
InChIInChI=1S/C14H16N2O2/c1-15-13(17)9-10-8-11(16-6-2-3-7-16)4-5-12(10)14(15)18/h4-5,8-9,18H,2-3,6-7H2,1H3
InChIKeyJRXVHBVBQSOUTE-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.84
Rot. Bonds1

About 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one

1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one (PubChem CID 90850306) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one
PubChem CID90850306
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one
SMILESCn1c(O)c2ccc(N3CCCC3)cc2cc1=O
InChIInChI=1S/C14H16N2O2/c1-15-13(17)9-10-8-11(16-6-2-3-7-16)4-5-12(10)14(15)18/h4-5,8-9,18H,2-3,6-7H2,1H3
InChIKeyJRXVHBVBQSOUTE-UHFFFAOYSA-N
XLogP1.84
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one (CID 90850306) is 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one is Cn1c(O)c2ccc(N3CCCC3)cc2cc1=O.
What is the InChIKey of 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one?
The InChIKey is JRXVHBVBQSOUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-15-13(17)9-10-8-11(16-6-2-3-7-16)4-5-12(10)14(15)18/h4-5,8-9,18H,2-3,6-7H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one?
1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one has a molecular weight of 244.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-6-pyrrolidin-1-ylisoquinolin-3-one is sourced from PubChem (CID 90850306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).