N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

C18H23N3O3 — CID 3239609

IUPACN-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C18H23N3O3/c1-4-12(2)20-16(22)10-19-17(23)11-21-13(3)9-14-7-5-6-8-15(14)18(21)24/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyLRJUCCMRTBREAY-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.34
Rot. Bonds6

About N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (PubChem CID 3239609) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
PubChem CID3239609
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC NameN-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C18H23N3O3/c1-4-12(2)20-16(22)10-19-17(23)11-21-13(3)9-14-7-5-6-8-15(14)18(21)24/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyLRJUCCMRTBREAY-UHFFFAOYSA-N
XLogP1.34
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (CID 3239609) is N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is CCC(C)NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O.
What is the InChIKey of N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The InChIKey is LRJUCCMRTBREAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-4-12(2)20-16(22)10-19-17(23)11-21-13(3)9-14-7-5-6-8-15(14)18(21)24/h5-9,12H,4,10-11H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide has a molecular weight of 329.40 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 3239609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).