5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide

C17H21N3O2 — CID 58518885

IUPAC5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide
SMILESCC(=O)CCNC(=O)c1nccc2c(N(C)C)c(C)ccc12
InChIInChI=1S/C17H21N3O2/c1-11-5-6-13-14(16(11)20(3)4)8-10-18-15(13)17(22)19-9-7-12(2)21/h5-6,8,10H,7,9H2,1-4H3,(H,19,22)
InChIKeyZWFYADZSPKJLJP-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.32
Rot. Bonds5

About 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide

5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide (PubChem CID 58518885) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide
PubChem CID58518885
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide
SMILESCC(=O)CCNC(=O)c1nccc2c(N(C)C)c(C)ccc12
InChIInChI=1S/C17H21N3O2/c1-11-5-6-13-14(16(11)20(3)4)8-10-18-15(13)17(22)19-9-7-12(2)21/h5-6,8,10H,7,9H2,1-4H3,(H,19,22)
InChIKeyZWFYADZSPKJLJP-UHFFFAOYSA-N
XLogP2.32
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide?
The IUPAC name of 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide (CID 58518885) is 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide.
What is the SMILES notation for 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide?
The canonical SMILES for 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide is CC(=O)CCNC(=O)c1nccc2c(N(C)C)c(C)ccc12.
What is the InChIKey of 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide?
The InChIKey is ZWFYADZSPKJLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11-5-6-13-14(16(11)20(3)4)8-10-18-15(13)17(22)19-9-7-12(2)21/h5-6,8,10H,7,9H2,1-4H3,(H,19,22).
What are the key properties of 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide?
5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide has a molecular weight of 299.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-6-methyl-N-(3-oxobutyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 58518885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).