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

C21H16ClN3O5 — CID 10180799

IUPACmethyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)n2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C21H16ClN3O5/c1-10(11-3-5-12(6-4-11)21(29)30-2)25-20(28)16-17(19(27)24-25)23-15-9-13(22)7-8-14(15)18(16)26/h3-10H,1-2H3,(H,23,26)(H,24,27)
InChIKeyHPICEDZGJUHGKN-UHFFFAOYSA-N
MW425.83 g/mol
LogP2.58
Rot. Bonds3

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

methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate (PubChem CID 10180799) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
PubChem CID10180799
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Namemethyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)n2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C21H16ClN3O5/c1-10(11-3-5-12(6-4-11)21(29)30-2)25-20(28)16-17(19(27)24-25)23-15-9-13(22)7-8-14(15)18(16)26/h3-10H,1-2H3,(H,23,26)(H,24,27)
InChIKeyHPICEDZGJUHGKN-UHFFFAOYSA-N
XLogP2.58
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006279
O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
CID 23215621
1-[4-[(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)methyl]phenyl]-3-phenylurea
CID 10117127
7-chloro-3-(3-methoxyphenyl)-2,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 22006225
7-chloro-2-[3-(2-chlorophenyl)prop-2-ynyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 10295135
7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 23215624
7-chloro-3-propan-2-yl-1H-quinazoline-2,4-dione
CID 117261622
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 76851313
methyl 2-bromo-7-chloro-5H-pyrido[3,2-b]indole-4-carboxylate
CID 86663042
7-chloro-2-[2-(2-chloro-3-pyridinyl)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 91097737
methyl 2-acetyl-10-oxo-1,3,4,5-tetrahydrobenzo[b][1,6]naphthyridine-7-carboxylate
CID 166488527
methyl 4-[(R)-(4-chlorophenyl)-(3-oxoazetidin-1-yl)methyl]benzoate
CID 57028642

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate?
The IUPAC name of methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate (CID 10180799) is methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate?
The canonical SMILES for methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate is COC(=O)c1ccc(C(C)n2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1.
What is the InChIKey of methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate?
The InChIKey is HPICEDZGJUHGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c1-10(11-3-5-12(6-4-11)21(29)30-2)25-20(28)16-17(19(27)24-25)23-15-9-13(22)7-8-14(15)18(16)26/h3-10H,1-2H3,(H,23,26)(H,24,27).
What are the key properties of methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate?
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate has a molecular weight of 425.83 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate is sourced from PubChem (CID 10180799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).