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

C21H18ClN5O4 — CID 10114130

IUPAC3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C21H18ClN5O4/c1-26(2)21(31)23-13-6-3-11(4-7-13)10-27-20(30)16-17(19(29)25-27)24-15-9-12(22)5-8-14(15)18(16)28/h3-9H,10H2,1-2H3,(H,23,31)(H,24,28)(H,25,29)
InChIKeyTVQQUUVYPKGIMU-UHFFFAOYSA-N
MW439.86 g/mol
LogP2.33
Rot. Bonds3

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

3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea (PubChem CID 10114130) has the molecular formula C21H18ClN5O4 and a molecular weight of 439.86 g/mol. Its IUPAC name is 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea
PubChem CID10114130
Molecular FormulaC21H18ClN5O4
Molecular Weight439.86 g/mol
Exact Mass439.10
IUPAC Name3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C21H18ClN5O4/c1-26(2)21(31)23-13-6-3-11(4-7-13)10-27-20(30)16-17(19(29)25-27)24-15-9-12(22)5-8-14(15)18(16)28/h3-9H,10H2,1-2H3,(H,23,31)(H,24,28)(H,25,29)
InChIKeyTVQQUUVYPKGIMU-UHFFFAOYSA-N
XLogP2.33
TPSA120.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.86
LogP ≤ 52.33
H-Bond Donors ≤ 53
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 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea (CID 10114130) is 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1ccc(Cn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1.
What is the InChIKey of 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea?
The InChIKey is TVQQUUVYPKGIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O4/c1-26(2)21(31)23-13-6-3-11(4-7-13)10-27-20(30)16-17(19(29)25-27)24-15-9-12(22)5-8-14(15)18(16)28/h3-9H,10H2,1-2H3,(H,23,31)(H,24,28)(H,25,29).
What are the key properties of 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea?
3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea has a molecular weight of 439.86 g/mol, XLogP of 2.33, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 10114130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).