7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

C20H17ClN4O4 — CID 22006279

IUPAC7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESCOc1ccc(NCCn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C20H17ClN4O4/c1-29-13-5-3-12(4-6-13)22-8-9-25-20(28)16-17(19(27)24-25)23-15-10-11(21)2-7-14(15)18(16)26/h2-7,10,22H,8-9H2,1H3,(H,23,26)(H,24,27)
InChIKeyHEVQGKCQIIXQGK-UHFFFAOYSA-N
MW412.83 g/mol
LogP2.31
Rot. Bonds5

About 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione

7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (PubChem CID 22006279) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.

Molecular Properties

Compound Name7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
PubChem CID22006279
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
SMILESCOc1ccc(NCCn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1
InChIInChI=1S/C20H17ClN4O4/c1-29-13-5-3-12(4-6-13)22-8-9-25-20(28)16-17(19(27)24-25)23-15-10-11(21)2-7-14(15)18(16)26/h2-7,10,22H,8-9H2,1H3,(H,23,26)(H,24,27)
InChIKeyHEVQGKCQIIXQGK-UHFFFAOYSA-N
XLogP2.31
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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-2-[2-(2-chloro-3-pyridinyl)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 91097737
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
O-[4-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)phenyl] methanethioate
CID 23215621
sodium 7-chloro-2-(4-methoxy-2-methylphenyl)-1,10-dioxo-5H-pyridazino[4,5-b]quinolin-4-olate
CID 23697239
methyl 4-[1-(7-chloro-1,4,10-trioxo-3,5-dihydropyridazino[4,5-b]quinolin-2-yl)ethyl]benzoate
CID 10180799
7-chloro-2-[(4-methoxyphenyl)methyl]-4,10-dioxo-5H-pyrazolo[3,4-c][1]benzazepine-1-carbaldehyde
CID 18358913
7-chloro-2-[4-(sulfonylmethyl)phenyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 23215624
8-chloro-4-iodo-3-methoxy-1H-1-benzazepine-2,5-dione
CID 18980002
7-chloro-2-(4,5,6,7-tetrahydro-1H-inden-4-yl)-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione
CID 20745739
4-chloro-N-[3-(4-methoxyphenyl)propyl]aniline
CID 69045313

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The IUPAC name of 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione (CID 22006279) is 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione.
What is the SMILES notation for 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The canonical SMILES for 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is COc1ccc(NCCn2[nH]c(=O)c3[nH]c4cc(Cl)ccc4c(=O)c3c2=O)cc1.
What is the InChIKey of 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
The InChIKey is HEVQGKCQIIXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-29-13-5-3-12(4-6-13)22-8-9-25-20(28)16-17(19(27)24-25)23-15-10-11(21)2-7-14(15)18(16)26/h2-7,10,22H,8-9H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione?
7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione has a molecular weight of 412.83 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-(4-methoxyanilino)ethyl]-3,5-dihydropyridazino[4,5-b]quinoline-1,4,10-trione is sourced from PubChem (CID 22006279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).