3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one

C16H18N4O2 — CID 171062078

IUPAC3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one
SMILESCOc1cc(-n2c([C@H](C)N)cc3cccc(C)c3c2=O)[nH]n1
InChIInChI=1S/C16H18N4O2/c1-9-5-4-6-11-7-12(10(2)17)20(16(21)15(9)11)13-8-14(22-3)19-18-13/h4-8,10H,17H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyUCYWYIQUFNTYNU-JTQLQIEISA-N
MW298.35 g/mol
LogP2.05
Rot. Bonds3

About 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one

3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one (PubChem CID 171062078) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one
PubChem CID171062078
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one
SMILESCOc1cc(-n2c([C@H](C)N)cc3cccc(C)c3c2=O)[nH]n1
InChIInChI=1S/C16H18N4O2/c1-9-5-4-6-11-7-12(10(2)17)20(16(21)15(9)11)13-8-14(22-3)19-18-13/h4-8,10H,17H2,1-3H3,(H,18,19)/t10-/m0/s1
InChIKeyUCYWYIQUFNTYNU-JTQLQIEISA-N
XLogP2.05
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
8-methyl-2-(2-methylphenyl)-3-propan-2-ylisoquinolin-1-one
CID 123206639
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
3-[(1S)-1-aminoethyl]-8-[(4-methoxyphenyl)methylamino]-2-phenylisoquinolin-1-one
CID 118003973
3-[(1S)-1-aminoethyl]-8-chloro-2-(4-fluorophenyl)isoquinolin-1-one
CID 71232889
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)isoquinolin-1-one
CID 71232823
3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one
CID 175391516
3-[(1S)-1-aminoethyl]-8-chloro-2-(3-chlorophenyl)isoquinolin-1-one
CID 168899867
3-(1-aminoethyl)-8-methyl-2-phenylisoquinolin-1-one;3-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;6-chloro-7H-purin-2-amine;methane
CID 158980434
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
CID 162094545
3-(1-aminoethyl)-8-chloro-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 78044037
3-[(1S)-1-aminoethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-6-methoxypyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;4-chloro-6-methoxypyrimidin-2-amine;methane
CID 157339893

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one (CID 171062078) is 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one is COc1cc(-n2c([C@H](C)N)cc3cccc(C)c3c2=O)[nH]n1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one?
The InChIKey is UCYWYIQUFNTYNU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O2/c1-9-5-4-6-11-7-12(10(2)17)20(16(21)15(9)11)13-8-14(22-3)19-18-13/h4-8,10H,17H2,1-3H3,(H,18,19)/t10-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one has a molecular weight of 298.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-2-(3-methoxy-1H-pyrazol-5-yl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 171062078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).