N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide

C26H19ClN4O2 — CID 123957277

IUPACN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide
SMILESCC(NC(=O)c1cnnc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H19ClN4O2/c1-16(29-25(32)20-15-28-30-22-13-6-5-11-19(20)22)23-14-17-8-7-12-21(27)24(17)26(33)31(23)18-9-3-2-4-10-18/h2-16H,1H3,(H,29,32)
InChIKeyDMZWJJJYKMDZRP-UHFFFAOYSA-N
MW454.92 g/mol
LogP5.08
Rot. Bonds4

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide (PubChem CID 123957277) has the molecular formula C26H19ClN4O2 and a molecular weight of 454.92 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide
PubChem CID123957277
Molecular FormulaC26H19ClN4O2
Molecular Weight454.92 g/mol
Exact Mass454.12
IUPAC NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide
SMILESCC(NC(=O)c1cnnc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C26H19ClN4O2/c1-16(29-25(32)20-15-28-30-22-13-6-5-11-19(20)22)23-14-17-8-7-12-21(27)24(17)26(33)31(23)18-9-3-2-4-10-18/h2-16H,1H3,(H,29,32)
InChIKeyDMZWJJJYKMDZRP-UHFFFAOYSA-N
XLogP5.08
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
CID 123248712
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 137464819
2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 86698490
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899927
ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
CID 71232957
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
3-[1-[[5-(aminomethyl)-2-chloro-4-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 123191127
3-[1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide?
The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide (CID 123957277) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide.
What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide?
The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide is CC(NC(=O)c1cnnc2ccccc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide?
The InChIKey is DMZWJJJYKMDZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O2/c1-16(29-25(32)20-15-28-30-22-13-6-5-11-19(20)22)23-14-17-8-7-12-21(27)24(17)26(33)31(23)18-9-3-2-4-10-18/h2-16H,1H3,(H,29,32).
What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide?
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide has a molecular weight of 454.92 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide is sourced from PubChem (CID 123957277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).