4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C46H35N13O4 — CID 131974182

IUPAC4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(Cn4c5cc(-c6c(C)noc6C)c(OC)cc5c5c(-n6nnc7ccccc76)ncnc54)c4ccccc34)c12
InChIInChI=1S/C46H35N13O4/c1-22-38(24(3)62-54-22)29-15-32-27(17-36(29)60-5)40-43(47-19-48-44(40)51-32)42-26-11-7-9-13-33(26)58(53-42)21-57-35-16-30(39-23(2)55-63-25(39)4)37(61-6)18-28(35)41-45(57)49-20-50-46(41)59-34-14-10-8-12-31(34)52-56-59/h7-20H,21H2,1-6H3,(H,47,48,51)
InChIKeyJIVMNZBHIIGIJH-UHFFFAOYSA-N
MW833.87 g/mol
LogP8.83
Rot. Bonds8

About 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 131974182) has the molecular formula C46H35N13O4 and a molecular weight of 833.87 g/mol. Its IUPAC name is 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID131974182
Molecular FormulaC46H35N13O4
Molecular Weight833.87 g/mol
Exact Mass833.29
IUPAC Name4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(Cn4c5cc(-c6c(C)noc6C)c(OC)cc5c5c(-n6nnc7ccccc76)ncnc54)c4ccccc34)c12
InChIInChI=1S/C46H35N13O4/c1-22-38(24(3)62-54-22)29-15-32-27(17-36(29)60-5)40-43(47-19-48-44(40)51-32)42-26-11-7-9-13-33(26)58(53-42)21-57-35-16-30(39-23(2)55-63-25(39)4)37(61-6)18-28(35)41-45(57)49-20-50-46(41)59-34-14-10-8-12-31(34)52-56-59/h7-20H,21H2,1-6H3,(H,47,48,51)
InChIKeyJIVMNZBHIIGIJH-UHFFFAOYSA-N
XLogP8.83
TPSA191.33 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.87
LogP ≤ 58.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 131974182) is 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(Cn4c5cc(-c6c(C)noc6C)c(OC)cc5c5c(-n6nnc7ccccc76)ncnc54)c4ccccc34)c12.
What is the InChIKey of 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is JIVMNZBHIIGIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N13O4/c1-22-38(24(3)62-54-22)29-15-32-27(17-36(29)60-5)40-43(47-19-48-44(40)51-32)42-26-11-7-9-13-33(26)58(53-42)21-57-35-16-30(39-23(2)55-63-25(39)4)37(61-6)18-28(35)41-45(57)49-20-50-46(41)59-34-14-10-8-12-31(34)52-56-59/h7-20H,21H2,1-6H3,(H,47,48,51).
What are the key properties of 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 833.87 g/mol, XLogP of 8.83, 8 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(benzotriazol-1-yl)-9-[[3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-yl]indazol-1-yl]methyl]-6-methoxypyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 131974182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).