3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C38H35BrN12O6 — CID 166688971

IUPAC3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C4CC(C5C=CC(c6nc7ncn(Cc8nn(C9CC(c%10ccc(Br)cc%10)C9)c(=O)o8)c(=O)c7n6C)=CC5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C38H35BrN12O6/c1-46-17-40-32-30(46)35(52)48(18-41-32)15-28-44-50(37(54)56-28)26-11-23(12-26)20-3-5-22(6-4-20)34-43-33-31(47(34)2)36(53)49(19-42-33)16-29-45-51(38(55)57-29)27-13-24(14-27)21-7-9-25(39)10-8-21/h3,5-10,17-20,23-24,26-27H,4,11-16H2,1-2H3
InChIKeyCLLOLOBZAUGNMK-UHFFFAOYSA-N
MW835.68 g/mol
LogP3.46
Rot. Bonds9

About 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one

3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 166688971) has the molecular formula C38H35BrN12O6 and a molecular weight of 835.68 g/mol. Its IUPAC name is 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID166688971
Molecular FormulaC38H35BrN12O6
Molecular Weight835.68 g/mol
Exact Mass834.20
IUPAC Name3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESCn1cnc2ncn(Cc3nn(C4CC(C5C=CC(c6nc7ncn(Cc8nn(C9CC(c%10ccc(Br)cc%10)C9)c(=O)o8)c(=O)c7n6C)=CC5)C4)c(=O)o3)c(=O)c21
InChIInChI=1S/C38H35BrN12O6/c1-46-17-40-32-30(46)35(52)48(18-41-32)15-28-44-50(37(54)56-28)26-11-23(12-26)20-3-5-22(6-4-20)34-43-33-31(47(34)2)36(53)49(19-42-33)16-29-45-51(38(55)57-29)27-13-24(14-27)21-7-9-25(39)10-8-21/h3,5-10,17-20,23-24,26-27H,4,11-16H2,1-2H3
InChIKeyCLLOLOBZAUGNMK-UHFFFAOYSA-N
XLogP3.46
TPSA201.48 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.68
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 166688971) is 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is Cn1cnc2ncn(Cc3nn(C4CC(C5C=CC(c6nc7ncn(Cc8nn(C9CC(c%10ccc(Br)cc%10)C9)c(=O)o8)c(=O)c7n6C)=CC5)C4)c(=O)o3)c(=O)c21.
What is the InChIKey of 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is CLLOLOBZAUGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35BrN12O6/c1-46-17-40-32-30(46)35(52)48(18-41-32)15-28-44-50(37(54)56-28)26-11-23(12-26)20-3-5-22(6-4-20)34-43-33-31(47(34)2)36(53)49(19-42-33)16-29-45-51(38(55)57-29)27-13-24(14-27)21-7-9-25(39)10-8-21/h3,5-10,17-20,23-24,26-27H,4,11-16H2,1-2H3.
What are the key properties of 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 835.68 g/mol, XLogP of 3.46, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-[[4-[3-(4-bromophenyl)cyclobutyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]cyclohexa-2,4-dien-1-yl]cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 166688971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).