3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one

C14H17N3O2 — CID 10038182

IUPAC3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one
SMILESCN(C)CCC(=O)c1c(N)[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-17(2)8-7-11(18)12-9-5-3-4-6-10(9)14(19)16-13(12)15/h3-6H,7-8H2,1-2H3,(H3,15,16,19)
InChIKeyDGZGOIGAPIHMPQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.24
Rot. Bonds4

About 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one

3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one (PubChem CID 10038182) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one
PubChem CID10038182
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one
SMILESCN(C)CCC(=O)c1c(N)[nH]c(=O)c2ccccc12
InChIInChI=1S/C14H17N3O2/c1-17(2)8-7-11(18)12-9-5-3-4-6-10(9)14(19)16-13(12)15/h3-6H,7-8H2,1-2H3,(H3,15,16,19)
InChIKeyDGZGOIGAPIHMPQ-UHFFFAOYSA-N
XLogP1.24
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one (CID 10038182) is 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one is CN(C)CCC(=O)c1c(N)[nH]c(=O)c2ccccc12.
What is the InChIKey of 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one?
The InChIKey is DGZGOIGAPIHMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17(2)8-7-11(18)12-9-5-3-4-6-10(9)14(19)16-13(12)15/h3-6H,7-8H2,1-2H3,(H3,15,16,19).
What are the key properties of 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one?
3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one has a molecular weight of 259.31 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(dimethylamino)propanoyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 10038182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).