11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

C26H25N5O2 — CID 53332047

IUPAC11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESC=Cc1ccc(Cn2nc3c4cc(-c5ccc(OCCCC)cc5)nn4ccn3c2=O)cc1
InChIInChI=1S/C26H25N5O2/c1-3-5-16-33-22-12-10-21(11-13-22)23-17-24-25-28-31(18-20-8-6-19(4-2)7-9-20)26(32)29(25)14-15-30(24)27-23/h4,6-15,17H,2-3,5,16,18H2,1H3
InChIKeyUDXWYMZTXNPEAA-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.68
Rot. Bonds8

About 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one

11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (PubChem CID 53332047) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.

Molecular Properties

Compound Name11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
PubChem CID53332047
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
SMILESC=Cc1ccc(Cn2nc3c4cc(-c5ccc(OCCCC)cc5)nn4ccn3c2=O)cc1
InChIInChI=1S/C26H25N5O2/c1-3-5-16-33-22-12-10-21(11-13-22)23-17-24-25-28-31(18-20-8-6-19(4-2)7-9-20)26(32)29(25)14-15-30(24)27-23/h4,6-15,17H,2-3,5,16,18H2,1H3
InChIKeyUDXWYMZTXNPEAA-UHFFFAOYSA-N
XLogP4.68
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one with MolForge

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Related Compounds

11-(4-butoxyphenyl)-4-[(4-fluorophenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one
CID 53332055
N-[(2S)-butan-2-yl]-2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]acetamide
CID 95184702
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-fluorophenyl)acetamide
CID 53334425
2-[11-(4-butoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methoxyphenyl)acetamide
CID 53334409
5-[(4-ethenylphenyl)methyl]-2-(4-ethylphenyl)pyrazolo[1,5-a]pyrazin-4-one
CID 27371202
2-[11-(4-chlorophenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(4-methoxyphenyl)acetamide
CID 56684962
2-(4-butoxyphenyl)-4-[4-(3-chlorophenyl)piperazin-1-yl]pyrazolo[1,5-a]pyrazine
CID 45499247
2-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methyl]pyrazolo[1,5-a]pyrazin-4-one
CID 53092928
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
N-(4-ethylphenyl)-2-(5-oxo-11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl)acetamide
CID 56685205
2-[11-(4-methoxyphenyl)-5-oxo-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-4-yl]-N-(2-methylphenyl)acetamide
CID 56685481
11-(4-butoxyphenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
CID 53332137

Frequently Asked Questions

What is the IUPAC name of 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The IUPAC name of 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one (CID 53332047) is 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one.
What is the SMILES notation for 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The canonical SMILES for 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is C=Cc1ccc(Cn2nc3c4cc(-c5ccc(OCCCC)cc5)nn4ccn3c2=O)cc1.
What is the InChIKey of 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
The InChIKey is UDXWYMZTXNPEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-3-5-16-33-22-12-10-21(11-13-22)23-17-24-25-28-31(18-20-8-6-19(4-2)7-9-20)26(32)29(25)14-15-30(24)27-23/h4,6-15,17H,2-3,5,16,18H2,1H3.
What are the key properties of 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one?
11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one has a molecular weight of 439.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-butoxyphenyl)-4-[(4-ethenylphenyl)methyl]-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,7,10-tetraen-5-one is sourced from PubChem (CID 53332047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).