3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide

C17H21N3O3 — CID 46506285

IUPAC3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H21N3O3/c1-12(2)19-15(21)7-9-18-16(22)11-20-10-8-13-5-3-4-6-14(13)17(20)23/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyUHKWROOCWGTOHE-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.03
Rot. Bonds6

About 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide

3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide (PubChem CID 46506285) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
PubChem CID46506285
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O
InChIInChI=1S/C17H21N3O3/c1-12(2)19-15(21)7-9-18-16(22)11-20-10-8-13-5-3-4-6-14(13)17(20)23/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyUHKWROOCWGTOHE-UHFFFAOYSA-N
XLogP1.03
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide (CID 46506285) is 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O.
What is the InChIKey of 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is UHKWROOCWGTOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-12(2)19-15(21)7-9-18-16(22)11-20-10-8-13-5-3-4-6-14(13)17(20)23/h3-6,8,10,12H,7,9,11H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide?
3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 315.37 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 46506285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).