1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one

C15H18N2O — CID 116556574

IUPAC1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)c1cccc2cnccc12
InChIInChI=1S/C15H18N2O/c1-11(2)17-9-7-15(18)14-5-3-4-12-10-16-8-6-13(12)14/h3-6,8,10-11,17H,7,9H2,1-2H3
InChIKeyIUYXZLFQNZXQFJ-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.81
Rot. Bonds5

About 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one

1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one (PubChem CID 116556574) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
PubChem CID116556574
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)c1cccc2cnccc12
InChIInChI=1S/C15H18N2O/c1-11(2)17-9-7-15(18)14-5-3-4-12-10-16-8-6-13(12)14/h3-6,8,10-11,17H,7,9H2,1-2H3
InChIKeyIUYXZLFQNZXQFJ-UHFFFAOYSA-N
XLogP2.81
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
3-(ethylamino)-1-isoquinolin-5-ylbutan-1-one
CID 116566876
1-isoquinolin-4-yl-4-(propan-2-ylamino)butan-1-one
CID 116558162
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
3-cyclohexyl-1-isoquinolin-5-ylpropan-1-one
CID 114970896
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
2-anilino-1-isoquinolin-5-ylethanone
CID 116555474
1-isoquinolin-5-yl-2-methylsulfonylpropan-1-one
CID 114970914

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one (CID 116556574) is 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one is CC(C)NCCC(=O)c1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one?
The InChIKey is IUYXZLFQNZXQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-11(2)17-9-7-15(18)14-5-3-4-12-10-16-8-6-13(12)14/h3-6,8,10-11,17H,7,9H2,1-2H3.
What are the key properties of 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one?
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one has a molecular weight of 242.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 116556574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).