2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione

C22H17ClN4O4 — CID 58902590

IUPAC2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione
SMILESCc1cc2n[nH]c(=O)n2c2cc(Cl)c(OCCCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C22H17ClN4O4/c1-12-9-19-24-25-22(30)27(19)17-11-16(23)18(10-15(12)17)31-8-4-7-26-20(28)13-5-2-3-6-14(13)21(26)29/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,25,30)
InChIKeyKARUSNTYMXZUNS-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.20
Rot. Bonds5

About 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione

2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione (PubChem CID 58902590) has the molecular formula C22H17ClN4O4 and a molecular weight of 436.86 g/mol. Its IUPAC name is 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione
PubChem CID58902590
Molecular FormulaC22H17ClN4O4
Molecular Weight436.86 g/mol
Exact Mass436.09
IUPAC Name2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione
SMILESCc1cc2n[nH]c(=O)n2c2cc(Cl)c(OCCCN3C(=O)c4ccccc4C3=O)cc12
InChIInChI=1S/C22H17ClN4O4/c1-12-9-19-24-25-22(30)27(19)17-11-16(23)18(10-15(12)17)31-8-4-7-26-20(28)13-5-2-3-6-14(13)21(26)29/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,25,30)
InChIKeyKARUSNTYMXZUNS-UHFFFAOYSA-N
XLogP3.20
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione (CID 58902590) is 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione is Cc1cc2n[nH]c(=O)n2c2cc(Cl)c(OCCCN3C(=O)c4ccccc4C3=O)cc12.
What is the InChIKey of 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione?
The InChIKey is KARUSNTYMXZUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O4/c1-12-9-19-24-25-22(30)27(19)17-11-16(23)18(10-15(12)17)31-8-4-7-26-20(28)13-5-2-3-6-14(13)21(26)29/h2-3,5-6,9-11H,4,7-8H2,1H3,(H,25,30).
What are the key properties of 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione?
2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione has a molecular weight of 436.86 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(8-chloro-5-methyl-1-oxo-2H-[1,2,4]triazolo[4,3-a]quinolin-7-yl)oxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 58902590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).