3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one

C14H17N3O2 — CID 10015420

IUPAC3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(N)c(C(=O)CN(C)C)c12
InChIInChI=1S/C14H17N3O2/c1-8-5-4-6-9-11(8)12(10(18)7-17(2)3)13(15)16-14(9)19/h4-6H,7H2,1-3H3,(H3,15,16,19)
InChIKeyRQCNNPDKDWMKGW-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.16
Rot. Bonds3

About 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one

3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 10015420) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID10015420
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(N)c(C(=O)CN(C)C)c12
InChIInChI=1S/C14H17N3O2/c1-8-5-4-6-9-11(8)12(10(18)7-17(2)3)13(15)16-14(9)19/h4-6H,7H2,1-3H3,(H3,15,16,19)
InChIKeyRQCNNPDKDWMKGW-UHFFFAOYSA-N
XLogP1.16
TPSA79.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one (CID 10015420) is 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(N)c(C(=O)CN(C)C)c12.
What is the InChIKey of 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is RQCNNPDKDWMKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-5-4-6-9-11(8)12(10(18)7-17(2)3)13(15)16-14(9)19/h4-6H,7H2,1-3H3,(H3,15,16,19).
What are the key properties of 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one?
3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 259.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(dimethylamino)acetyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 10015420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).