3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C23H21ClN4O — CID 78043028

IUPAC3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCC(NCc1cccnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN4O/c1-15(27-14-17-8-6-12-26-22(17)25)20-13-16-7-5-11-19(24)21(16)23(29)28(20)18-9-3-2-4-10-18/h2-13,15,27H,14H2,1H3,(H2,25,26)
InChIKeyIXHRYZWRLUOKBN-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.47
Rot. Bonds5

About 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 78043028) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID78043028
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCC(NCc1cccnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN4O/c1-15(27-14-17-8-6-12-26-22(17)25)20-13-16-7-5-11-19(24)21(16)23(29)28(20)18-9-3-2-4-10-18/h2-13,15,27H,14H2,1H3,(H2,25,26)
InChIKeyIXHRYZWRLUOKBN-UHFFFAOYSA-N
XLogP4.47
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 137464819
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
CID 71232957
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
3-[(1S)-1-aminoethyl]-8-chloro-2-quinolin-7-ylisoquinolin-1-one
CID 71273967
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427662
2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 86698490

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 78043028) is 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is CC(NCc1cccnc1N)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is IXHRYZWRLUOKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-15(27-14-17-8-6-12-26-22(17)25)20-13-16-7-5-11-19(24)21(16)23(29)28(20)18-9-3-2-4-10-18/h2-13,15,27H,14H2,1H3,(H2,25,26).
What are the key properties of 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 404.90 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 78043028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).