3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole

C40H24N12OS2 — CID 141064198

IUPAC3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole
SMILESc1cnnc(C2=NC(c3cc4ccccc4nn3)N(c3ccc[nH]3)c3c2c(-c2nccs2)c(-c2n[nH]c4ccccc24)c(-c2nccs2)c3-c2ccon2)c1
InChIInChI=1S/C40H24N12OS2/c1-3-9-24-22(7-1)21-28(49-47-24)38-45-36(27-11-5-15-44-46-27)34-33(40-43-17-20-55-40)31(35-23-8-2-4-10-25(23)48-50-35)32(39-42-16-19-54-39)30(26-13-18-53-51-26)37(34)52(38)29-12-6-14-41-29/h1-21,38,41H,(H,48,50)
InChIKeyCSOGJTYVHMHJPL-UHFFFAOYSA-N
MW752.85 g/mol
LogP8.88
Rot. Bonds7

About 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole

3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole (PubChem CID 141064198) has the molecular formula C40H24N12OS2 and a molecular weight of 752.85 g/mol. Its IUPAC name is 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole
PubChem CID141064198
Molecular FormulaC40H24N12OS2
Molecular Weight752.85 g/mol
Exact Mass752.16
IUPAC Name3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole
SMILESc1cnnc(C2=NC(c3cc4ccccc4nn3)N(c3ccc[nH]3)c3c2c(-c2nccs2)c(-c2n[nH]c4ccccc24)c(-c2nccs2)c3-c2ccon2)c1
InChIInChI=1S/C40H24N12OS2/c1-3-9-24-22(7-1)21-28(49-47-24)38-45-36(27-11-5-15-44-46-27)34-33(40-43-17-20-55-40)31(35-23-8-2-4-10-25(23)48-50-35)32(39-42-16-19-54-39)30(26-13-18-53-51-26)37(34)52(38)29-12-6-14-41-29/h1-21,38,41H,(H,48,50)
InChIKeyCSOGJTYVHMHJPL-UHFFFAOYSA-N
XLogP8.88
TPSA163.44 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.85
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole with MolForge

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Related Compounds

3-[3-(1H-indol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1-(1,2-thiazol-3-yl)-2-(1,3-thiazol-2-yl)indazol-3-yl]-1,2-oxazole
CID 140977162
5-(9H-carbazol-1-yl)-4-(1H-indol-2-yl)-3-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-2-(7H-purin-2-yl)-5-(1H-pyrazol-5-yl)-2-(1,3-thiazol-2-yl)-1,3-oxazolidine
CID 140984210
3-[7-isoquinolin-1-yl-6-(1H-pyrazol-3-yl)-1-quinolin-2-yl-5-(1,3-thiazol-2-yl)-2-thiophen-2-yl-3H-benzotriazol-4-yl]-1,2-oxazole
CID 140997320
3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
CID 141008274
3-[6-(1,5-naphthyridin-2-yl)-2-(7H-purin-2-yl)-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)quinazolin-5-yl]-1,2-oxazole
CID 141069864
2-[3-(furan-2-yl)-7-(1H-pyrazol-3-yl)-6-pyridin-2-yl-1-(1H-pyrrol-2-yl)-5-thiophen-2-yl-2-(triazin-4-yl)indol-4-yl]-1,3-thiazole
CID 141165871
5-tert-butyl-1H-imidazole;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;4-tert-butyl-1H-pyrazole;bis(4-tert-butyl-2H-triazole);1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;3,5-ditert-butyl-1,2-oxazole;2,5-ditert-butylpyridine;2,5-ditert-butylpyrimidine;2,5-ditert-butyl-1,3-thiazole;hexakis(2-methylpropane)
CID 158455588
cumene;2-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;2-propan-2-ylimidazo[1,2-a]pyridine;5-propan-2-yl-1H-imidazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;4-propan-2-yl-1H-pyrazole;3-propan-2-ylquinoline;6-propan-2-ylquinoline;2-propan-2-yl-1,3-thiazole
CID 158765670
cumene;2-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1H-imidazole;3-propan-2-ylisoquinoline;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-ylpyridine;4-propan-2-ylpyrimidine;2-propan-2-yl-1,3-thiazole
CID 160694505
5,6-dimethyl-1H-benzimidazole;2,3-dimethyl-1-benzothiophene;2,3-dimethyl-5,6-dihydro-4H-cyclopenta[b]thiophene;2,3-dimethylindazole;1,2-dimethylindole;2,3-dimethyl-1H-indole;6,7-dimethylisoquinoline;2,3-dimethylnaphthalene;3,4-dimethyl-1,2-oxazole;2,3-dimethyl-5-phenylthiophene;2,3-dimethylpyrazine;1,4-dimethylpyrazole;1,5-dimethylpyrazole;tetrakis(4,5-dimethyl-1H-pyrazole);bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);bis(4,5-dimethylpyrimidine);bis(4,5-dimethyl-1,3-thiazole);bis(2,3-dimethylthiophene);3,4-dimethylthiophene;1,2-xylene
CID 161464529

Frequently Asked Questions

What is the IUPAC name of 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole?
The IUPAC name of 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole (CID 141064198) is 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole.
What is the SMILES notation for 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole?
The canonical SMILES for 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole is c1cnnc(C2=NC(c3cc4ccccc4nn3)N(c3ccc[nH]3)c3c2c(-c2nccs2)c(-c2n[nH]c4ccccc24)c(-c2nccs2)c3-c2ccon2)c1.
What is the InChIKey of 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole?
The InChIKey is CSOGJTYVHMHJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N12OS2/c1-3-9-24-22(7-1)21-28(49-47-24)38-45-36(27-11-5-15-44-46-27)34-33(40-43-17-20-55-40)31(35-23-8-2-4-10-25(23)48-50-35)32(39-42-16-19-54-39)30(26-13-18-53-51-26)37(34)52(38)29-12-6-14-41-29/h1-21,38,41H,(H,48,50).
What are the key properties of 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole?
3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole has a molecular weight of 752.85 g/mol, XLogP of 8.88, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cinnolin-3-yl-6-(1H-indazol-3-yl)-4-pyridazin-3-yl-1-(1H-pyrrol-2-yl)-5,7-bis(1,3-thiazol-2-yl)-2H-quinazolin-8-yl]-1,2-oxazole is sourced from PubChem (CID 141064198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).