2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole

C58H35N13S — CID 141196526

IUPAC2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
SMILESc1ccc(C2(c3nccc4ccccc34)NN=C(c3ccc4ccccc4n3)c3c(-c4ncc5[nH]cnc5n4)c(-c4n[nH]c5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c32)nc1
InChIInChI=1S/C58H35N13S/c1-4-16-35-32(13-1)26-28-60-54(35)58(45-23-11-12-27-59-45)51-49(53(70-71-58)41-25-24-33-14-2-6-18-37(33)64-41)48(56-61-30-43-55(67-56)63-31-62-43)47(52-36-17-5-8-20-39(36)68-69-52)46(42-29-34-15-3-7-19-38(34)65-42)50(51)57-66-40-21-9-10-22-44(40)72-57/h1-31,65,71H,(H,68,69)(H,61,62,63,67)
InChIKeyJJEBVZHSGBRQID-UHFFFAOYSA-N
MW946.08 g/mol
LogP12.13
Rot. Bonds7

About 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole

2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole (PubChem CID 141196526) has the molecular formula C58H35N13S and a molecular weight of 946.08 g/mol. Its IUPAC name is 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
PubChem CID141196526
Molecular FormulaC58H35N13S
Molecular Weight946.08 g/mol
Exact Mass945.29
IUPAC Name2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole
SMILESc1ccc(C2(c3nccc4ccccc34)NN=C(c3ccc4ccccc4n3)c3c(-c4ncc5[nH]cnc5n4)c(-c4n[nH]c5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c32)nc1
InChIInChI=1S/C58H35N13S/c1-4-16-35-32(13-1)26-28-60-54(35)58(45-23-11-12-27-59-45)51-49(53(70-71-58)41-25-24-33-14-2-6-18-37(33)64-41)48(56-61-30-43-55(67-56)63-31-62-43)47(52-36-17-5-8-20-39(36)68-69-52)46(42-29-34-15-3-7-19-38(34)65-42)50(51)57-66-40-21-9-10-22-44(40)72-57/h1-31,65,71H,(H,68,69)(H,61,62,63,67)
InChIKeyJJEBVZHSGBRQID-UHFFFAOYSA-N
XLogP12.13
TPSA174.88 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.08
LogP ≤ 512.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole with MolForge

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Related Compounds

7-(1H-benzimidazol-2-yl)-6-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-(7H-purin-2-yl)-3-quinolin-2-yl-1,5-naphthyridine
CID 141329829
6-isoquinolin-1-yl-2-(1,5-naphthyridin-2-yl)-3-phthalazin-1-yl-8-(7H-purin-2-yl)-5-quinolin-2-yl-7-(4H-quinolizin-1-yl)quinoxaline
CID 141049051
2-(1H-indazol-3-yl)quinazoline
CID 154276744
2-[6-naphthalen-1-yl-2-phenyl-5-(7H-purin-2-yl)-6-pyrazin-2-yl-4-quinolin-2-yl-3-thiophen-2-yl-1-(2H-triazol-4-yl)cyclohexa-2,4-dien-1-yl]-1,3-benzothiazole
CID 141113817
3-(1H-indazol-3-yl)-6-indolizin-1-yl-4-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1-(7H-purin-2-yl)-7-thiophen-2-ylisoquinoline
CID 140971019
2-[1-(1H-imidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-4-pyrazin-2-yl-2,6-di(pyrimidin-2-yl)-6-(1H-pyrrol-2-yl)cyclohexa-2,4-dien-1-yl]quinoline
CID 141325979
5-pyridin-2-yl-2-quinolin-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 102047638
2-[5-(1H-indazol-3-yl)-2-(1H-indol-2-yl)-1H-imidazol-4-yl]-1H-pyrrolo[3,2-b]pyridine
CID 141368891
3-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrazol-5-yl)-4-pyridin-2-yl-3-pyrimidin-2-ylcyclohexa-1,3-dien-1-yl]-1H-indazole
CID 141151174
2-(1H-indol-2-yl)quinazoline
CID 68890263
3-[4-(1H-indazol-3-yl)-1-(7H-purin-2-yl)-5-(1H-tetrazol-5-yl)-2-(1,2-thiazol-3-yl)-6-(1H-triazol-4-yl)-9H-carbazol-3-yl]-1,2,4-thiadiazole
CID 141175822
10-quinolin-2-yl-8-thia-3,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 168746501

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole (CID 141196526) is 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole is c1ccc(C2(c3nccc4ccccc34)NN=C(c3ccc4ccccc4n3)c3c(-c4ncc5[nH]cnc5n4)c(-c4n[nH]c5ccccc45)c(-c4cc5ccccc5[nH]4)c(-c4nc5ccccc5s4)c32)nc1.
What is the InChIKey of 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole?
The InChIKey is JJEBVZHSGBRQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N13S/c1-4-16-35-32(13-1)26-28-60-54(35)58(45-23-11-12-27-59-45)51-49(53(70-71-58)41-25-24-33-14-2-6-18-37(33)64-41)48(56-61-30-43-55(67-56)63-31-62-43)47(52-36-17-5-8-20-39(36)68-69-52)46(42-29-34-15-3-7-19-38(34)65-42)50(51)57-66-40-21-9-10-22-44(40)72-57/h1-31,65,71H,(H,68,69)(H,61,62,63,67).
What are the key properties of 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole?
2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole has a molecular weight of 946.08 g/mol, XLogP of 12.13, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1H-indazol-3-yl)-6-(1H-indol-2-yl)-4-isoquinolin-1-yl-8-(7H-purin-2-yl)-4-pyridin-2-yl-1-quinolin-2-yl-3H-phthalazin-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 141196526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).