2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide

C21H32N4O3 — CID 170000811

IUPAC2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide
SMILESCCCCc1nn(CC(=O)N(C)C2CC(C)(O)C2)c(=O)c2cc(C(C)C)cn12
InChIInChI=1S/C21H32N4O3/c1-6-7-8-18-22-25(13-19(26)23(5)16-10-21(4,28)11-16)20(27)17-9-15(14(2)3)12-24(17)18/h9,12,14,16,28H,6-8,10-11,13H2,1-5H3
InChIKeyDDOYGSSXEVTRJE-UHFFFAOYSA-N
MW388.51 g/mol
LogP2.33
Rot. Bonds7

About 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide

2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide (PubChem CID 170000811) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide
PubChem CID170000811
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide
SMILESCCCCc1nn(CC(=O)N(C)C2CC(C)(O)C2)c(=O)c2cc(C(C)C)cn12
InChIInChI=1S/C21H32N4O3/c1-6-7-8-18-22-25(13-19(26)23(5)16-10-21(4,28)11-16)20(27)17-9-15(14(2)3)12-24(17)18/h9,12,14,16,28H,6-8,10-11,13H2,1-5H3
InChIKeyDDOYGSSXEVTRJE-UHFFFAOYSA-N
XLogP2.33
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide?
The IUPAC name of 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide (CID 170000811) is 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide.
What is the SMILES notation for 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide?
The canonical SMILES for 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide is CCCCc1nn(CC(=O)N(C)C2CC(C)(O)C2)c(=O)c2cc(C(C)C)cn12.
What is the InChIKey of 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide?
The InChIKey is DDOYGSSXEVTRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-6-7-8-18-22-25(13-19(26)23(5)16-10-21(4,28)11-16)20(27)17-9-15(14(2)3)12-24(17)18/h9,12,14,16,28H,6-8,10-11,13H2,1-5H3.
What are the key properties of 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide?
2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide has a molecular weight of 388.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-1-oxo-7-propan-2-ylpyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-(3-hydroxy-3-methylcyclobutyl)-N-methylacetamide is sourced from PubChem (CID 170000811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).