3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane

C21H34N2O2 — CID 142880249

IUPAC3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane
SMILESCC.CCCCN(C)CC(O)CCc1cc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C19H28N2O2.C2H6/c1-4-5-11-21(3)13-16(22)10-9-15-12-18-14(2)7-6-8-17(18)19(23)20-15;1-2/h6-8,12,16,22H,4-5,9-11,13H2,1-3H3,(H,20,23);1-2H3
InChIKeyNJUMZPQNIXOFPD-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.89
Rot. Bonds8

About 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane

3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane (PubChem CID 142880249) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane.

Molecular Properties

Compound Name3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane
PubChem CID142880249
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane
SMILESCC.CCCCN(C)CC(O)CCc1cc2c(C)cccc2c(=O)[nH]1
InChIInChI=1S/C19H28N2O2.C2H6/c1-4-5-11-21(3)13-16(22)10-9-15-12-18-14(2)7-6-8-17(18)19(23)20-15;1-2/h6-8,12,16,22H,4-5,9-11,13H2,1-3H3,(H,20,23);1-2H3
InChIKeyNJUMZPQNIXOFPD-UHFFFAOYSA-N
XLogP3.89
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane?
The IUPAC name of 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane (CID 142880249) is 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane.
What is the SMILES notation for 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane?
The canonical SMILES for 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane is CC.CCCCN(C)CC(O)CCc1cc2c(C)cccc2c(=O)[nH]1.
What is the InChIKey of 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane?
The InChIKey is NJUMZPQNIXOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2.C2H6/c1-4-5-11-21(3)13-16(22)10-9-15-12-18-14(2)7-6-8-17(18)19(23)20-15;1-2/h6-8,12,16,22H,4-5,9-11,13H2,1-3H3,(H,20,23);1-2H3.
What are the key properties of 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane?
3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane has a molecular weight of 346.52 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane is sourced from PubChem (CID 142880249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).