2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole

C38H22N8O2S2 — CID 141223350

IUPAC2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole
SMILESc1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4ccon4)c(-c4nccs4)c(-c4ncco4)c3c2-c2ccsn2)c1
InChIInChI=1S/C38H22N8O2S2/c1-2-6-22-21(5-1)9-10-27(43-22)36-32-28(23-7-3-13-39-23)29(24-11-17-48-45-24)34(38-42-16-20-49-38)33(37-41-15-18-47-37)31(32)30(25-12-19-50-46-25)35(44-36)26-8-4-14-40-26/h1-20,39-40H
InChIKeyIPSHQDZDCIRINB-UHFFFAOYSA-N
MW686.78 g/mol
LogP10.00
Rot. Bonds7

About 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole

2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole (PubChem CID 141223350) has the molecular formula C38H22N8O2S2 and a molecular weight of 686.78 g/mol. Its IUPAC name is 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole
PubChem CID141223350
Molecular FormulaC38H22N8O2S2
Molecular Weight686.78 g/mol
Exact Mass686.13
IUPAC Name2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole
SMILESc1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4ccon4)c(-c4nccs4)c(-c4ncco4)c3c2-c2ccsn2)c1
InChIInChI=1S/C38H22N8O2S2/c1-2-6-22-21(5-1)9-10-27(43-22)36-32-28(23-7-3-13-39-23)29(24-11-17-48-45-24)34(38-42-16-20-49-38)33(37-41-15-18-47-37)31(32)30(25-12-19-50-46-25)35(44-36)26-8-4-14-40-26/h1-20,39-40H
InChIKeyIPSHQDZDCIRINB-UHFFFAOYSA-N
XLogP10.00
TPSA135.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.78
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-(1,2-Oxazol-3-yl)-7-(1,3-oxazol-2-yl)-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)quinolin-3-yl]oxadiazole
CID 141007723
3-[2-(1,2-oxazol-3-yl)-3-(1,3-oxazol-2-yl)-1-(1,3-thiazol-2-yl)-10H-phenothiazin-4-yl]-1,2,5-oxadiazole
CID 141047470
3-[2-(1,2-Benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-4-(1-benzothiophen-2-yl)-6-(1,3-oxazol-2-yl)quinolin-5-yl]-1,2-benzoxazole
CID 141170663
2-[3-(1,3-benzothiazol-2-yl)-8-(furan-2-yl)-7-(1H-indol-2-yl)-6-(2H-isoindol-1-yl)-4-(1,2-oxazol-3-yl)-5-(1,3-oxazol-2-yl)quinolin-2-yl]-1,3-benzoxazole
CID 141193689
2-[2-(1,2-benzothiazol-3-yl)-3-(1,3-benzothiazol-2-yl)-6-(1,2-benzoxazol-3-yl)-4-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141195751
2-[5-(1,2-benzothiazol-3-yl)-3-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)-1-quinolin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141195752
2-[5-(1,3-oxazol-2-yl)-3-(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,3-oxazole
CID 141223338
2-[6-(1,2-oxazol-3-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-7-thiophen-2-ylquinolin-4-yl]-1,3-oxazole
CID 141223362
2-[5-(1-benzofuran-2-yl)-6-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1-benzothiophen-3-yl]-1,3-oxazole
CID 141270523
4-[7-(1,2-oxazol-3-yl)-4-(1,3-oxazol-2-yl)-2-(1H-pyrrol-2-yl)-3-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)quinolin-5-yl]oxadiazole
CID 141374333
4-[5-(1,3-oxazol-2-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-7-(1,3-thiazol-2-yl)isoquinolin-6-yl]oxadiazole
CID 141374335
bis(tert-butylbenzene);bis(1-tert-butylcyclopenta-1,3-diene);2-tert-butylcyclopenta-1,3-diene;bis(2-tert-butylfuran);3-tert-butylfuran;1-tert-butylindole;3-tert-butyl-1H-indole;2-tert-butyl-1,3-oxazole;3-tert-butyl-1,2-oxazole;4-tert-butyl-1,3-oxazole;5-tert-butyl-1,3-oxazole;4-tert-butylpyridine;4-tert-butyl-3H-pyrrole;5-tert-butyl-2H-pyrrole;2-tert-butyl-1,3-thiazole;3-tert-butyl-1,2-thiazole;4-tert-butyl-1,3-thiazole;bis(5-tert-butyl-1,3-thiazole);2-tert-butylthiophene;3-tert-butylthiophene
CID 157219118

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole?
The IUPAC name of 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole (CID 141223350) is 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole.
What is the SMILES notation for 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole?
The canonical SMILES for 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole is c1c[nH]c(-c2nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4ccon4)c(-c4nccs4)c(-c4ncco4)c3c2-c2ccsn2)c1.
What is the InChIKey of 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole?
The InChIKey is IPSHQDZDCIRINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N8O2S2/c1-2-6-22-21(5-1)9-10-27(43-22)36-32-28(23-7-3-13-39-23)29(24-11-17-48-45-24)34(38-42-16-20-49-38)33(37-41-15-18-47-37)31(32)30(25-12-19-50-46-25)35(44-36)26-8-4-14-40-26/h1-20,39-40H.
What are the key properties of 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole?
2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole has a molecular weight of 686.78 g/mol, XLogP of 10.00, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1,2-oxazol-3-yl)-3,8-bis(1H-pyrrol-2-yl)-1-quinolin-2-yl-4-(1,2-thiazol-3-yl)-6-(1,3-thiazol-2-yl)isoquinolin-5-yl]-1,3-oxazole is sourced from PubChem (CID 141223350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).