3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide

C22H19ClN4O5 — CID 16732312

IUPAC3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1
InChIInChI=1S/C22H19ClN4O5/c1-32-8-7-24-20(29)13-4-2-3-12(9-13)11-27-22(31)17-18(21(30)26-27)25-16-10-14(23)5-6-15(16)19(17)28/h2-6,9-10H,7-8,11H2,1H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyHOJQDOZZFDBKIS-UHFFFAOYSA-N
MW454.87 g/mol
LogP1.61
Rot. Bonds6

About 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide

3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide (PubChem CID 16732312) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide
PubChem CID16732312
Molecular FormulaC22H19ClN4O5
Molecular Weight454.87 g/mol
Exact Mass454.10
IUPAC Name3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1
InChIInChI=1S/C22H19ClN4O5/c1-32-8-7-24-20(29)13-4-2-3-12(9-13)11-27-22(31)17-18(21(30)26-27)25-16-10-14(23)5-6-15(16)19(17)28/h2-6,9-10H,7-8,11H2,1H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyHOJQDOZZFDBKIS-UHFFFAOYSA-N
XLogP1.61
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.87
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide?
The IUPAC name of 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide (CID 16732312) is 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1.
What is the InChIKey of 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide?
The InChIKey is HOJQDOZZFDBKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-32-8-7-24-20(29)13-4-2-3-12(9-13)11-27-22(31)17-18(21(30)26-27)25-16-10-14(23)5-6-15(16)19(17)28/h2-6,9-10H,7-8,11H2,1H3,(H,24,29)(H,25,28)(H,26,30).
What are the key properties of 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide?
3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide has a molecular weight of 454.87 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 16732312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).