3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one

C19H24N2O4 — CID 166972479

IUPAC3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
SMILESCc1cc2ccnc(OCC3CC(CO)C(=O)N3)c2cc1OC(C)C
InChIInChI=1S/C19H24N2O4/c1-11(2)25-17-8-16-13(6-12(17)3)4-5-20-19(16)24-10-15-7-14(9-22)18(23)21-15/h4-6,8,11,14-15,22H,7,9-10H2,1-3H3,(H,21,23)
InChIKeyUWOFQNFOHBBNJC-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.21
Rot. Bonds6

About 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one

3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one (PubChem CID 166972479) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
PubChem CID166972479
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one
SMILESCc1cc2ccnc(OCC3CC(CO)C(=O)N3)c2cc1OC(C)C
InChIInChI=1S/C19H24N2O4/c1-11(2)25-17-8-16-13(6-12(17)3)4-5-20-19(16)24-10-15-7-14(9-22)18(23)21-15/h4-6,8,11,14-15,22H,7,9-10H2,1-3H3,(H,21,23)
InChIKeyUWOFQNFOHBBNJC-UHFFFAOYSA-N
XLogP2.21
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
The IUPAC name of 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one (CID 166972479) is 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one.
What is the SMILES notation for 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
The canonical SMILES for 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one is Cc1cc2ccnc(OCC3CC(CO)C(=O)N3)c2cc1OC(C)C.
What is the InChIKey of 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
The InChIKey is UWOFQNFOHBBNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-11(2)25-17-8-16-13(6-12(17)3)4-5-20-19(16)24-10-15-7-14(9-22)18(23)21-15/h4-6,8,11,14-15,22H,7,9-10H2,1-3H3,(H,21,23).
What are the key properties of 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one?
3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one has a molecular weight of 344.41 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-5-[(6-methyl-7-propan-2-yloxyisoquinolin-1-yl)oxymethyl]pyrrolidin-2-one is sourced from PubChem (CID 166972479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).