4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile

C26H18ClN5O2 — CID 134427675

IUPAC4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile
SMILESCC(Nc1ncnc2c1C(=O)C(C#N)=CC2)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H18ClN5O2/c1-15(31-25-23-20(29-14-30-25)11-10-17(13-28)24(23)33)21-12-16-6-5-9-19(27)22(16)26(34)32(21)18-7-3-2-4-8-18/h2-10,12,14-15H,11H2,1H3,(H,29,30,31)
InChIKeyYQNWQLKSICZGTR-UHFFFAOYSA-N
MW467.92 g/mol
LogP4.80
Rot. Bonds4

About 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile

4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile (PubChem CID 134427675) has the molecular formula C26H18ClN5O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile.

Molecular Properties

Compound Name4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile
PubChem CID134427675
Molecular FormulaC26H18ClN5O2
Molecular Weight467.92 g/mol
Exact Mass467.11
IUPAC Name4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile
SMILESCC(Nc1ncnc2c1C(=O)C(C#N)=CC2)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H18ClN5O2/c1-15(31-25-23-20(29-14-30-25)11-10-17(13-28)24(23)33)21-12-16-6-5-9-19(27)22(16)26(34)32(21)18-7-3-2-4-8-18/h2-10,12,14-15H,11H2,1H3,(H,29,30,31)
InChIKeyYQNWQLKSICZGTR-UHFFFAOYSA-N
XLogP4.80
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile with MolForge

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Related Compounds

4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134427680
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065
3-[4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidin-5-yl]-N,N-dimethylbenzenesulfonamide
CID 71276102
8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
8-chloro-3-[(1S)-1-[(1-methyl-2H-pyrimidin-5-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 175124579
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
2-amino-4-[1-[8-chloro-2-(4-cyanophenyl)-1-oxoisoquinolin-3-yl]ethylamino]pyrimidine-5-carbonitrile
CID 78047137
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
8-chloro-3-[1-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 89414542
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991

Frequently Asked Questions

What is the IUPAC name of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile?
The IUPAC name of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile (CID 134427675) is 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile.
What is the SMILES notation for 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile?
The canonical SMILES for 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile is CC(Nc1ncnc2c1C(=O)C(C#N)=CC2)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile?
The InChIKey is YQNWQLKSICZGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2/c1-15(31-25-23-20(29-14-30-25)11-10-17(13-28)24(23)33)21-12-16-6-5-9-19(27)22(16)26(34)32(21)18-7-3-2-4-8-18/h2-10,12,14-15H,11H2,1H3,(H,29,30,31).
What are the key properties of 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile?
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile has a molecular weight of 467.92 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-5-oxo-8H-quinazoline-6-carbonitrile is sourced from PubChem (CID 134427675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).