2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide

C22H34N6O2 — CID 22514494

IUPAC2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
SMILESCc1nn(CC(=O)NCCCN2CCC(N3CCCCC3)CC2)c(=O)c2cccn12
InChIInChI=1S/C22H34N6O2/c1-18-24-28(22(30)20-7-5-14-27(18)20)17-21(29)23-10-6-11-25-15-8-19(9-16-25)26-12-3-2-4-13-26/h5,7,14,19H,2-4,6,8-13,15-17H2,1H3,(H,23,29)
InChIKeyVUYMMEMZEJSXOQ-UHFFFAOYSA-N
MW414.55 g/mol
LogP1.26
Rot. Bonds7

About 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide

2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide (PubChem CID 22514494) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
PubChem CID22514494
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
IUPAC Name2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide
SMILESCc1nn(CC(=O)NCCCN2CCC(N3CCCCC3)CC2)c(=O)c2cccn12
InChIInChI=1S/C22H34N6O2/c1-18-24-28(22(30)20-7-5-14-27(18)20)17-21(29)23-10-6-11-25-15-8-19(9-16-25)26-12-3-2-4-13-26/h5,7,14,19H,2-4,6,8-13,15-17H2,1H3,(H,23,29)
InChIKeyVUYMMEMZEJSXOQ-UHFFFAOYSA-N
XLogP1.26
TPSA74.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide (CID 22514494) is 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide is Cc1nn(CC(=O)NCCCN2CCC(N3CCCCC3)CC2)c(=O)c2cccn12.
What is the InChIKey of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
The InChIKey is VUYMMEMZEJSXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-18-24-28(22(30)20-7-5-14-27(18)20)17-21(29)23-10-6-11-25-15-8-19(9-16-25)26-12-3-2-4-13-26/h5,7,14,19H,2-4,6,8-13,15-17H2,1H3,(H,23,29).
What are the key properties of 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide?
2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide has a molecular weight of 414.55 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 22514494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).