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

C25H18ClN5O4 — CID 10117127

IUPAC1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C25H18ClN5O4/c26-15-8-11-18-19(12-15)29-21-20(22(18)32)24(34)31(30-23(21)33)13-14-6-9-17(10-7-14)28-25(35)27-16-4-2-1-3-5-16/h1-12H,13H2,(H,29,32)(H,30,33)(H2,27,28,35)
InChIKeyJSNWSVCFUBFHCB-UHFFFAOYSA-N
MW487.90 g/mol
LogP3.88
Rot. Bonds4

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

1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea (PubChem CID 10117127) has the molecular formula C25H18ClN5O4 and a molecular weight of 487.90 g/mol. Its IUPAC name is 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
PubChem CID10117127
Molecular FormulaC25H18ClN5O4
Molecular Weight487.90 g/mol
Exact Mass487.10
IUPAC Name1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C25H18ClN5O4/c26-15-8-11-18-19(12-15)29-21-20(22(18)32)24(34)31(30-23(21)33)13-14-6-9-17(10-7-14)28-25(35)27-16-4-2-1-3-5-16/h1-12H,13H2,(H,29,32)(H,30,33)(H2,27,28,35)
InChIKeyJSNWSVCFUBFHCB-UHFFFAOYSA-N
XLogP3.88
TPSA128.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.90
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea (CID 10117127) is 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1.
What is the InChIKey of 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea?
The InChIKey is JSNWSVCFUBFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN5O4/c26-15-8-11-18-19(12-15)29-21-20(22(18)32)24(34)31(30-23(21)33)13-14-6-9-17(10-7-14)28-25(35)27-16-4-2-1-3-5-16/h1-12H,13H2,(H,29,32)(H,30,33)(H2,27,28,35).
What are the key properties of 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea?
1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea has a molecular weight of 487.90 g/mol, XLogP of 3.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea is sourced from PubChem (CID 10117127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).