3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

C21H20N4O — CID 66608768

IUPAC3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H20N4O/c1-14(22)19-11-15-7-6-10-18(16-12-23-24(2)13-16)20(15)21(26)25(19)17-8-4-3-5-9-17/h3-14H,22H2,1-2H3/t14-/m0/s1
InChIKeyQGHURZFFVKROKO-AWEZNQCLSA-N
MW344.42 g/mol
LogP3.41
Rot. Bonds3

About 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 66608768) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
PubChem CID66608768
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C21H20N4O/c1-14(22)19-11-15-7-6-10-18(16-12-23-24(2)13-16)20(15)21(26)25(19)17-8-4-3-5-9-17/h3-14H,22H2,1-2H3/t14-/m0/s1
InChIKeyQGHURZFFVKROKO-AWEZNQCLSA-N
XLogP3.41
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-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

3-(1-aminoethyl)-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043071
[(1S)-1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl] carbamate
CID 158658271
3-[1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 77152643
3-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 71291706
3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 126716265
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615550
3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66615533
3-[(1S)-1-[(2-chloro-5-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 89426848
8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 66615563
3-[(1S)-1-[(5-isocyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 87075371
1-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl-pyrazolo[1,5-a]pyrimidin-7-ylazanide
CID 144514854

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (CID 66608768) is 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is C[C@H](N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The InChIKey is QGHURZFFVKROKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20N4O/c1-14(22)19-11-15-7-6-10-18(16-12-23-24(2)13-16)20(15)21(26)25(19)17-8-4-3-5-9-17/h3-14H,22H2,1-2H3/t14-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 344.42 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 66608768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).