1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea

C23H22ClN5O4 — CID 16733482

IUPAC1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1
InChIInChI=1S/C23H22ClN5O4/c1-23(2,3)27-22(33)25-14-6-4-5-12(9-14)11-29-21(32)17-18(20(31)28-29)26-16-10-13(24)7-8-15(16)19(17)30/h4-10H,11H2,1-3H3,(H,26,30)(H,28,31)(H2,25,27,33)
InChIKeyLZYYPODTGABYDK-UHFFFAOYSA-N
MW467.91 g/mol
LogP3.15
Rot. Bonds3

About 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea

1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea (PubChem CID 16733482) has the molecular formula C23H22ClN5O4 and a molecular weight of 467.91 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea
PubChem CID16733482
Molecular FormulaC23H22ClN5O4
Molecular Weight467.91 g/mol
Exact Mass467.14
IUPAC Name1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1
InChIInChI=1S/C23H22ClN5O4/c1-23(2,3)27-22(33)25-14-6-4-5-12(9-14)11-29-21(32)17-18(20(31)28-29)26-16-10-13(24)7-8-15(16)19(17)30/h4-10H,11H2,1-3H3,(H,26,30)(H,28,31)(H2,25,27,33)
InChIKeyLZYYPODTGABYDK-UHFFFAOYSA-N
XLogP3.15
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea (CID 16733482) is 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea is CC(C)(C)NC(=O)Nc1cccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)c1.
What is the InChIKey of 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea?
The InChIKey is LZYYPODTGABYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O4/c1-23(2,3)27-22(33)25-14-6-4-5-12(9-14)11-29-21(32)17-18(20(31)28-29)26-16-10-13(24)7-8-15(16)19(17)30/h4-10H,11H2,1-3H3,(H,26,30)(H,28,31)(H2,25,27,33).
What are the key properties of 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea?
1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea has a molecular weight of 467.91 g/mol, XLogP of 3.15, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]urea is sourced from PubChem (CID 16733482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).