5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

C24H26BrN7O3 — CID 58081694

IUPAC5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(CCCc4nc(-c5ccc(OC)cc5)no4)nnc13)CC(Br)=N2
InChIInChI=1S/C24H26BrN7O3/c1-3-4-5-13-31-22-17(14-18(25)26-22)23(33)32-19(28-29-24(31)32)7-6-8-20-27-21(30-35-20)15-9-11-16(34-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3
InChIKeyDVCISOQPNSKKQZ-UHFFFAOYSA-N
MW540.42 g/mol
LogP4.30
Rot. Bonds10

About 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one

5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081694) has the molecular formula C24H26BrN7O3 and a molecular weight of 540.42 g/mol. Its IUPAC name is 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.

Molecular Properties

Compound Name5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081694
Molecular FormulaC24H26BrN7O3
Molecular Weight540.42 g/mol
Exact Mass539.13
IUPAC Name5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
SMILESCCCCCn1c2c(c(=O)n3c(CCCc4nc(-c5ccc(OC)cc5)no4)nnc13)CC(Br)=N2
InChIInChI=1S/C24H26BrN7O3/c1-3-4-5-13-31-22-17(14-18(25)26-22)23(33)32-19(28-29-24(31)32)7-6-8-20-27-21(30-35-20)15-9-11-16(34-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3
InChIKeyDVCISOQPNSKKQZ-UHFFFAOYSA-N
XLogP4.30
TPSA112.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one with MolForge

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Related Compounds

5-bromo-12-[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081711
5-bromo-8-pentyl-12-[2-[3-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazol-5-yl]ethyl]-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081665
7-bromo-3-[3-[3-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-5-yl]propyl]-9-pentyl-6H-[1,2,4]triazolo[4,3-a]purin-5-one;2,2,2-trifluoroacetic acid
CID 66725854
12-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-chloro-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081717
1-butyl-6-chloro-3-[4-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butyl]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58478228
5-bromo-8-(4-fluorobutyl)-12-methyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081734
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-nonylpropanamide
CID 55554395
3-(3,4-dimethoxyphenyl)-5-heptyl-1,2,4-oxadiazole
CID 19658114
12-methyl-8-pentyl-5-pyridin-4-yl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081622
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]nonan-1-one
CID 3941712
4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
N-[1-(2-bromophenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propylbutanamide
CID 55881198

Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The IUPAC name of 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081694) is 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one.
What is the SMILES notation for 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The canonical SMILES for 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is CCCCCn1c2c(c(=O)n3c(CCCc4nc(-c5ccc(OC)cc5)no4)nnc13)CC(Br)=N2.
What is the InChIKey of 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
The InChIKey is DVCISOQPNSKKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN7O3/c1-3-4-5-13-31-22-17(14-18(25)26-22)23(33)32-19(28-29-24(31)32)7-6-8-20-27-21(30-35-20)15-9-11-16(34-2)12-10-15/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one?
5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one has a molecular weight of 540.42 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propyl]-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one is sourced from PubChem (CID 58081694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).