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

C23H20N4O — CID 126716265

IUPAC3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20N4O/c1-16(24)21-13-19-8-6-7-18(12-11-17-14-25-26(2)15-17)22(19)23(28)27(21)20-9-4-3-5-10-20/h3-10,13-16H,24H2,1-2H3/t16-/m0/s1
InChIKeyLWECGERCMMIKPX-INIZCTEOSA-N
MW368.44 g/mol
LogP3.14
Rot. Bonds2

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

3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (PubChem CID 126716265) has the molecular formula C23H20N4O and a molecular weight of 368.44 g/mol. Its IUPAC name is 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
PubChem CID126716265
Molecular FormulaC23H20N4O
Molecular Weight368.44 g/mol
Exact Mass368.16
IUPAC Name3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
SMILESC[C@H](N)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H20N4O/c1-16(24)21-13-19-8-6-7-18(12-11-17-14-25-26(2)15-17)22(19)23(28)27(21)20-9-4-3-5-10-20/h3-10,13-16H,24H2,1-2H3/t16-/m0/s1
InChIKeyLWECGERCMMIKPX-INIZCTEOSA-N
XLogP3.14
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine
CID 146268197
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 134295330
8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one
CID 118298937
2-amino-5,7-dimethyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033256
2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004135
6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide
CID 158488363
2,5-dimethyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032078
3-[(1S)-1-aminoethyl]-8-hydroxy-2-phenylisoquinolin-1-one
CID 71273824
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 167067236
3-(1-aminoethyl)-2-(3-fluorophenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
CID 78043071
2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one
CID 144824874

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one (CID 126716265) is 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is C[C@H](N)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?
The InChIKey is LWECGERCMMIKPX-INIZCTEOSA-N. The full InChI is InChI=1S/C23H20N4O/c1-16(24)21-13-19-8-6-7-18(12-11-17-14-25-26(2)15-17)22(19)23(28)27(21)20-9-4-3-5-10-20/h3-10,13-16H,24H2,1-2H3/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one has a molecular weight of 368.44 g/mol, XLogP of 3.14, 2 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-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 126716265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).