N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

C18H27N5O2 — CID 6620367

IUPACN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCC1CC(C)CN(CCCNC(=O)Cn2ncn3cccc3c2=O)C1
InChIInChI=1S/C18H27N5O2/c1-14-9-15(2)11-21(10-14)7-4-6-19-17(24)12-23-18(25)16-5-3-8-22(16)13-20-23/h3,5,8,13-15H,4,6-7,9-12H2,1-2H3,(H,19,24)
InChIKeyLFTCBTMDLNAUEO-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.98
Rot. Bonds6

About N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide

N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (PubChem CID 6620367) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
PubChem CID6620367
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC NameN-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
SMILESCC1CC(C)CN(CCCNC(=O)Cn2ncn3cccc3c2=O)C1
InChIInChI=1S/C18H27N5O2/c1-14-9-15(2)11-21(10-14)7-4-6-19-17(24)12-23-18(25)16-5-3-8-22(16)13-20-23/h3,5,8,13-15H,4,6-7,9-12H2,1-2H3,(H,19,24)
InChIKeyLFTCBTMDLNAUEO-UHFFFAOYSA-N
XLogP0.98
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The IUPAC name of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide (CID 6620367) is N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide.
What is the SMILES notation for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The canonical SMILES for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is CC1CC(C)CN(CCCNC(=O)Cn2ncn3cccc3c2=O)C1.
What is the InChIKey of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
The InChIKey is LFTCBTMDLNAUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-14-9-15(2)11-21(10-14)7-4-6-19-17(24)12-23-18(25)16-5-3-8-22(16)13-20-23/h3,5,8,13-15H,4,6-7,9-12H2,1-2H3,(H,19,24).
What are the key properties of N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide?
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide has a molecular weight of 345.45 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide is sourced from PubChem (CID 6620367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).