2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide

C23H25ClN4O2 — CID 12005280

IUPAC2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
SMILESO=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H25ClN4O2/c24-20-7-5-18(6-8-20)21-9-10-23(30)28(26-21)16-22(29)25-12-14-27-13-11-17-3-1-2-4-19(17)15-27/h1-8H,9-16H2,(H,25,29)
InChIKeyWLLLAQVSCDTYNB-UHFFFAOYSA-N
MW424.93 g/mol
LogP2.84
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide

2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide (PubChem CID 12005280) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
PubChem CID12005280
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
SMILESO=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCCN1CCc2ccccc2C1
InChIInChI=1S/C23H25ClN4O2/c24-20-7-5-18(6-8-20)21-9-10-23(30)28(26-21)16-22(29)25-12-14-27-13-11-17-3-1-2-4-19(17)15-27/h1-8H,9-16H2,(H,25,29)
InChIKeyWLLLAQVSCDTYNB-UHFFFAOYSA-N
XLogP2.84
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide (CID 12005280) is 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide is O=C(CN1N=C(c2ccc(Cl)cc2)CCC1=O)NCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
The InChIKey is WLLLAQVSCDTYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c24-20-7-5-18(6-8-20)21-9-10-23(30)28(26-21)16-22(29)25-12-14-27-13-11-17-3-1-2-4-19(17)15-27/h1-8H,9-16H2,(H,25,29).
What are the key properties of 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide?
2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide has a molecular weight of 424.93 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazin-1-yl]-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide is sourced from PubChem (CID 12005280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).