4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C54H40N6O4 — CID 129214098

IUPAC4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cccc4c(-c5cnc(-c6ccc7ccccc7c6)c6c5[nH]c5cc(-c7c(C)noc7C)c(OC)cc56)cccc34)c12
InChIInChI=1S/C54H40N6O4/c1-27-48(29(3)63-59-27)40-22-44-38(24-46(40)61-5)50-43(57-44)19-20-55-53(50)37-16-10-13-34-35(37)14-9-15-36(34)42-26-56-52(33-18-17-31-11-7-8-12-32(31)21-33)51-39-25-47(62-6)41(23-45(39)58-54(42)51)49-28(2)60-64-30(49)4/h7-26,57-58H,1-6H3
InChIKeyFLOANCYWYJZHDG-UHFFFAOYSA-N
MW836.95 g/mol
LogP13.61
Rot. Bonds7

About 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 129214098) has the molecular formula C54H40N6O4 and a molecular weight of 836.95 g/mol. Its IUPAC name is 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID129214098
Molecular FormulaC54H40N6O4
Molecular Weight836.95 g/mol
Exact Mass836.31
IUPAC Name4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cccc4c(-c5cnc(-c6ccc7ccccc7c6)c6c5[nH]c5cc(-c7c(C)noc7C)c(OC)cc56)cccc34)c12
InChIInChI=1S/C54H40N6O4/c1-27-48(29(3)63-59-27)40-22-44-38(24-46(40)61-5)50-43(57-44)19-20-55-53(50)37-16-10-13-34-35(37)14-9-15-36(34)42-26-56-52(33-18-17-31-11-7-8-12-32(31)21-33)51-39-25-47(62-6)41(23-45(39)58-54(42)51)49-28(2)60-64-30(49)4/h7-26,57-58H,1-6H3
InChIKeyFLOANCYWYJZHDG-UHFFFAOYSA-N
XLogP13.61
TPSA127.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.95
LogP ≤ 513.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 129214098) is 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cccc4c(-c5cnc(-c6ccc7ccccc7c6)c6c5[nH]c5cc(-c7c(C)noc7C)c(OC)cc56)cccc34)c12.
What is the InChIKey of 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FLOANCYWYJZHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N6O4/c1-27-48(29(3)63-59-27)40-22-44-38(24-46(40)61-5)50-43(57-44)19-20-55-53(50)37-16-10-13-34-35(37)14-9-15-36(34)42-26-56-52(33-18-17-31-11-7-8-12-32(31)21-33)51-39-25-47(62-6)41(23-45(39)58-54(42)51)49-28(2)60-64-30(49)4/h7-26,57-58H,1-6H3.
What are the key properties of 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 836.95 g/mol, XLogP of 13.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-8-methoxy-1-naphthalen-2-yl-5H-pyrido[4,3-b]indol-4-yl]naphthalen-1-yl]-8-methoxy-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 129214098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).