2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid

C17H29N5O3 — CID 167906787

IUPAC2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid
SMILESCN(C)CCCCCC(=O)N1CCC(Cn2cc(CC(=O)O)nn2)C1
InChIInChI=1S/C17H29N5O3/c1-20(2)8-5-3-4-6-16(23)21-9-7-14(11-21)12-22-13-15(18-19-22)10-17(24)25/h13-14H,3-12H2,1-2H3,(H,24,25)
InChIKeyXELTUQFVBSQAQU-UHFFFAOYSA-N
MW351.45 g/mol
LogP0.88
Rot. Bonds10

About 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid

2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid (PubChem CID 167906787) has the molecular formula C17H29N5O3 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid
PubChem CID167906787
Molecular FormulaC17H29N5O3
Molecular Weight351.45 g/mol
Exact Mass351.23
IUPAC Name2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid
SMILESCN(C)CCCCCC(=O)N1CCC(Cn2cc(CC(=O)O)nn2)C1
InChIInChI=1S/C17H29N5O3/c1-20(2)8-5-3-4-6-16(23)21-9-7-14(11-21)12-22-13-15(18-19-22)10-17(24)25/h13-14H,3-12H2,1-2H3,(H,24,25)
InChIKeyXELTUQFVBSQAQU-UHFFFAOYSA-N
XLogP0.88
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.88
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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Related Compounds

1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
3-[1-[[1-(cycloheptanecarbonyl)piperidin-4-yl]methyl]triazol-4-yl]propanoic acid
CID 46987392
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252
2-[1-[2-[4-(carboxymethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxy-6-hydroxybenzoic acid
CID 155601077
1-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 31193716
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345
1-[[1-[2-[2-[2-[2-[3-[(3R)-3-ethylpyrrolidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione
CID 121327641
1-[4-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-2-phenylsulfanylethanone
CID 31018722
1-(4-acetylpiperazin-1-yl)-6-(dimethylamino)hexan-1-one;ethane
CID 165146140
1-[2-[4-(aminomethyl)triazol-1-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 113314176

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid (CID 167906787) is 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid is CN(C)CCCCCC(=O)N1CCC(Cn2cc(CC(=O)O)nn2)C1.
What is the InChIKey of 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid?
The InChIKey is XELTUQFVBSQAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O3/c1-20(2)8-5-3-4-6-16(23)21-9-7-14(11-21)12-22-13-15(18-19-22)10-17(24)25/h13-14H,3-12H2,1-2H3,(H,24,25).
What are the key properties of 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid?
2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid has a molecular weight of 351.45 g/mol, XLogP of 0.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[6-(dimethylamino)hexanoyl]pyrrolidin-3-yl]methyl]triazol-4-yl]acetic acid is sourced from PubChem (CID 167906787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).