4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide

C16H21N3O2 — CID 22931238

IUPAC4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide
SMILESCc1cccc2c(=O)[nH]c(NC(=O)CCCN(C)C)cc12
InChIInChI=1S/C16H21N3O2/c1-11-6-4-7-12-13(11)10-14(18-16(12)21)17-15(20)8-5-9-19(2)3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,17,18,20,21)
InChIKeyMDJQCHHJFTWIRK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.12
Rot. Bonds5

About 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide

4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide (PubChem CID 22931238) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide
PubChem CID22931238
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide
SMILESCc1cccc2c(=O)[nH]c(NC(=O)CCCN(C)C)cc12
InChIInChI=1S/C16H21N3O2/c1-11-6-4-7-12-13(11)10-14(18-16(12)21)17-15(20)8-5-9-19(2)3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,17,18,20,21)
InChIKeyMDJQCHHJFTWIRK-UHFFFAOYSA-N
XLogP2.12
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide?
The IUPAC name of 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide (CID 22931238) is 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide.
What is the SMILES notation for 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide?
The canonical SMILES for 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide is Cc1cccc2c(=O)[nH]c(NC(=O)CCCN(C)C)cc12.
What is the InChIKey of 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide?
The InChIKey is MDJQCHHJFTWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-6-4-7-12-13(11)10-14(18-16(12)21)17-15(20)8-5-9-19(2)3/h4,6-7,10H,5,8-9H2,1-3H3,(H2,17,18,20,21).
What are the key properties of 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide?
4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide has a molecular weight of 287.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-(5-methyl-1-oxo-2H-isoquinolin-3-yl)butanamide is sourced from PubChem (CID 22931238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).