3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one

C15H19N3O — CID 54939297

IUPAC3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
SMILESCN1CCC(CNc2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C15H19N3O/c1-18-7-6-11(10-18)9-16-14-8-12-4-2-3-5-13(12)15(19)17-14/h2-5,8,11H,6-7,9-10H2,1H3,(H2,16,17,19)
InChIKeyJAJHUQVDGAUFEI-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.89
Rot. Bonds3

About 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one

3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one (PubChem CID 54939297) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
PubChem CID54939297
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one
SMILESCN1CCC(CNc2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C15H19N3O/c1-18-7-6-11(10-18)9-16-14-8-12-4-2-3-5-13(12)15(19)17-14/h2-5,8,11H,6-7,9-10H2,1H3,(H2,16,17,19)
InChIKeyJAJHUQVDGAUFEI-UHFFFAOYSA-N
XLogP1.89
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one (CID 54939297) is 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one is CN1CCC(CNc2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one?
The InChIKey is JAJHUQVDGAUFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-18-7-6-11(10-18)9-16-14-8-12-4-2-3-5-13(12)15(19)17-14/h2-5,8,11H,6-7,9-10H2,1H3,(H2,16,17,19).
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one?
3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one has a molecular weight of 257.34 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 54939297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).