4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one

C25H25N4O2+ — CID 156857483

IUPAC4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one
SMILESC[n+]1cnn2c(C3CCC(=O)CC3)cc(-c3ccc(Oc4ccccc4)cc3)c2c1N
InChIInChI=1S/C25H24N4O2/c1-28-16-27-29-23(18-7-11-19(30)12-8-18)15-22(24(29)25(28)26)17-9-13-21(14-10-17)31-20-5-3-2-4-6-20/h2-6,9-10,13-16,18,26H,7-8,11-12H2,1H3/p+1
InChIKeyOLYSPQBXJDKGTQ-UHFFFAOYSA-O
MW413.50 g/mol
LogP4.43
Rot. Bonds4

About 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one

4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one (PubChem CID 156857483) has the molecular formula C25H25N4O2+ and a molecular weight of 413.50 g/mol. Its IUPAC name is 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one
PubChem CID156857483
Molecular FormulaC25H25N4O2+
Molecular Weight413.50 g/mol
Exact Mass413.20
IUPAC Name4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one
SMILESC[n+]1cnn2c(C3CCC(=O)CC3)cc(-c3ccc(Oc4ccccc4)cc3)c2c1N
InChIInChI=1S/C25H24N4O2/c1-28-16-27-29-23(18-7-11-19(30)12-8-18)15-22(24(29)25(28)26)17-9-13-21(14-10-17)31-20-5-3-2-4-6-20/h2-6,9-10,13-16,18,26H,7-8,11-12H2,1H3/p+1
InChIKeyOLYSPQBXJDKGTQ-UHFFFAOYSA-O
XLogP4.43
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-cyclopentyl-8-(4-phenoxyphenyl)pyrrolo[1,2-a]pyrazin-1-amine
CID 21036872
4-[4-amino-5-(4-phenoxyphenyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclohexan-1-one;ethane
CID 156857475
7-(4-oxocyclohexyl)-5-(4-phenoxyphenyl)-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 156857378
3-methoxy-4-(4-phenoxyphenyl)aniline
CID 57279676
4-[4-amino-5-(4-aminophenyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidine-1-carboxylic acid
CID 130447831
4-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]cyclohexan-1-one
CID 155345601
4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol;4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-one
CID 163720363
2-cyclohexyl-5-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 150345252
2-methyl-5-phenoxypyridazin-3-one
CID 10750618
4-(7-aminopyrazolo[1,5-a]pyrimidin-5-yl)cyclohexan-1-one
CID 66733850
[4-(4-phenoxyphenyl)cyclohexylidene]methanone
CID 175841652
4-amino-1-(3-aminocyclohexyl)-3-(4-phenoxyphenyl)-6H-pyrazolo[4,5-d]pyridazin-7-one;hydrochloride
CID 162311103

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one?
The IUPAC name of 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one (CID 156857483) is 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one?
The canonical SMILES for 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one is C[n+]1cnn2c(C3CCC(=O)CC3)cc(-c3ccc(Oc4ccccc4)cc3)c2c1N.
What is the InChIKey of 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one?
The InChIKey is OLYSPQBXJDKGTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N4O2/c1-28-16-27-29-23(18-7-11-19(30)12-8-18)15-22(24(29)25(28)26)17-9-13-21(14-10-17)31-20-5-3-2-4-6-20/h2-6,9-10,13-16,18,26H,7-8,11-12H2,1H3/p+1.
What are the key properties of 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one?
4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one has a molecular weight of 413.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-methyl-5-(4-phenoxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-3-ium-7-yl]cyclohexan-1-one is sourced from PubChem (CID 156857483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).