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

C16H18BrN7O — CID 58081722

IUPAC5-bromo-12-(1-methylimidazol-2-yl)-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(-c4nccn4C)nnc13)CC(Br)=N2
InChIInChI=1S/C16H18BrN7O/c1-3-4-5-7-23-12-10(9-11(17)19-12)15(25)24-14(20-21-16(23)24)13-18-6-8-22(13)2/h6,8H,3-5,7,9H2,1-2H3
InChIKeyCYWWJTQTRHXFDJ-UHFFFAOYSA-N
MW404.27 g/mol
LogP2.46
Rot. Bonds5

About 5-bromo-12-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (PubChem CID 58081722) has the molecular formula C16H18BrN7O and a molecular weight of 404.27 g/mol. Its IUPAC name is 5-bromo-12-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
PubChem CID58081722
Molecular FormulaC16H18BrN7O
Molecular Weight404.27 g/mol
Exact Mass403.08
IUPAC Name5-bromo-12-(1-methylimidazol-2-yl)-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(-c4nccn4C)nnc13)CC(Br)=N2
InChIInChI=1S/C16H18BrN7O/c1-3-4-5-7-23-12-10(9-11(17)19-12)15(25)24-14(20-21-16(23)24)13-18-6-8-22(13)2/h6,8H,3-5,7,9H2,1-2H3
InChIKeyCYWWJTQTRHXFDJ-UHFFFAOYSA-N
XLogP2.46
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-bromo-12-(1-methylimidazol-2-yl)-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-8-pentyl-12-(1,3-thiazol-2-yl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one
CID 58081758
5-bromo-12-(3-fluoro-4-pyridinyl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
CID 161053527
5-bromo-8-pentyl-12-(pyridin-4-ylmethyl)-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one;2,2,2-trifluoroacetic acid
CID 162199395
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
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
3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(pyridin-4-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
CID 161396197
3-(5-bromo-2-oxo-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-12-yl)-N-(2-phenylethyl)propanamide
CID 58081744
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
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
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-methyl-2-pentadecylimidazole
CID 68899434

Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-8-pentyl-1,6,8,10,11-pentazatricyclo[7.3.0.03,7]dodeca-3(7),5,9,11-tetraen-2-one (CID 58081722) is 5-bromo-12-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-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(-c4nccn4C)nnc13)CC(Br)=N2.
What is the InChIKey of 5-bromo-12-(1-methylimidazol-2-yl)-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 CYWWJTQTRHXFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN7O/c1-3-4-5-7-23-12-10(9-11(17)19-12)15(25)24-14(20-21-16(23)24)13-18-6-8-22(13)2/h6,8H,3-5,7,9H2,1-2H3.
What are the key properties of 5-bromo-12-(1-methylimidazol-2-yl)-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-(1-methylimidazol-2-yl)-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 404.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-(1-methylimidazol-2-yl)-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 58081722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).